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phenylmethanesulfonic acid

CAS number:100-87-8    molecular formula:C7H8O3S

overview

compound introduction

给出的RN指母体化合物

Specs

Chinese alias-
English alias-
CAS number100-87-8molecular formulaC7H8O3S
molecular weight172.20Exact mass-
PSA62.8logp0.3

numbering system

CAS100-87-8
UNII5BRP81V98H
WikidataQ27261795
ChEMBL IDCHEMBL1171433
DrugBank IDDB03297
PubChem CID7532
Related CAS57267-76-2 (hydrochloride salt)
Nikkaji NumberJ182.139C
DSSTox Substance IDDTXSID2059221
Metabolomics Workbench ID147824
European Community (EC) Number202-897-6
PubChem Reference Collection SID500762422

physicochemical properties

XLogP30.3
Complexity196
Exact Mass172.01941529
CorrosivityTSA-94/30 LESS CORROSIVE TO STAINLESS STEEL THAN 75% H3PO4
Formal Charge0
Vapor Pressure0.0000034 [mmHg]
Chemical ClassesOther Classes -> Organic Acids
Heavy Atom Count11
Molecular Weight172.20
Monoisotopic Mass172.01941529
Isotope Atom Count0
Rotatable Bond Count2
Stability/Shelf LifeTSA-94/30 WAS STABLE AGAINST CRYSTALLIZATION BELOW 50 °C
Hydrogen Bond Donor Count1
Covalently-Bonded Unit Count1
Hydrogen Bond Acceptor Count3
Topological Polar Surface Area62.8 Ų
Defined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Atom Stereocenter Count0
Undefined Bond Stereocenter Count0

Safety information

Disposal Methods:
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Environmental Fate:
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), benzylsulfonic acid, which has an estimated vapor pressure of 3.4X10-6 mm Hg at 25 °C(SRC), determined from a fragment constant estimation method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase benzylsulfonic acid is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 65 hours(SRC), calculated from its rate constant of 6.0X10-12 cu cm/molecule-sec at 25 °C(SRC) determined using a structure estimation method(3). Particulate-phase benzylsulfonic acid may be removed from the air by wet and dry deposition(SRC).
Soil Adsorption/Mobility:
Using a structure estimation method based on molecular connectivity indices(1), the Koc for benzylsulfonic acid can be estimated to be 21(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzylsulfonic acid is expected to have very high mobility in soil.
Non-Human Toxicity Excerpts:
NO PERMANENT ILL EFFECTS WERE OBSERVED IN RATS WHICH INHALED TSA-94/30, & VAPORS WERE CONSIDERED ONLY SLIGHTLY TOXIC.
Environmental Bioconcentration:
An estimated BCF of 3 was calculated for benzylsulfonic acid(SRC), using an estimated log Kow of -0.67(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low.
Volatilization from Water/Soil:
The Henry's Law constant for benzylsulfonic acid is estimated as 1.0X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that benzylsulfonic acid is expected to be essentially nonvolatile from water surfaces(2). Benzylsulfonic acid's Henry's Law constant(1) indicates that volatilization from moist soil surfaces will not occur(SRC). Benzylsulfonic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.4X10-6 mm Hg(SRC), determined from a fragment constant method(3).
Environmental Abiotic Degradation:
The rate constant for the vapor-phase reaction of benzylsulfonic acid with photochemically-produced hydroxyl radicals has been estimated as 6.0X10-12 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 65 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1).
Environmental Fate/Exposure Summary:
Benzylsulfonic acid has no reported statistics on production and use. If released to air, an estimated vapor pressure of 3.4X10-6 mm Hg at 25 °C indicates benzylsulfonic acid will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase benzylsulfonic acid will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 65 hrs. Particulate-phase benzylsulfonic acid will be removed from the atmosphere by wet and dry deposition. If released to soil, Benzylsulfonic acid is expected to have very high mobility based upon an estimated Koc of 21. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant...

Production methods and uses

Production method
PROBABLY BY REACTION OF HYDRAZINE HYDRATE WITH DIPHENYL METHIONATE, FOLLOWED BY DISTILLATION
purpose
Uses:
RESEARCH CHEMICAL

Related

upstream information
Methods of Manufacturing:
HYDRAZINE HYDRATE (CID:24654)
downstream information

No downstream information yet

MSDS

Found 0 shareMSDS