compound introduction
3 -羟基苯甲醛是一种在 3 位带有羟基取代基的羟基苯甲醛。
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3-hydroxybenzaldehyde
Dangerous GoodsCAS number：100-83-4 molecular formula：C7H6O2
overview
Specs
| Chinese alias | 3-羟基苯甲醛 | ||
| English alias | (3-hydroxyphenyl)methanone | 3-hydroxy benzoaldehyde | AI3-12120 | SY001091 | SB40492 | 3-oxidanylbenzaldehyde | Z57772446 | (3-hydroxyphenyl) formaldehyde | P17108 | STK199259 | H0197 | NSC 3504 | FT-0615830 | NSC3504 | NSC-3504 | 3-hydroxylbenzaldehyde | ||
| CAS number | 100-83-4 | molecular formula | C7H6O2 |
| molecular weight | 122.12 | Exact mass | 10mM in DMSO |
| PSA | 37.3 | logp | 1.4 |
numbering system
| CAS | 100-83-4 |
| UNII | 8Z2819J40E |
| KEGG ID | C03067 |
| ChEBI ID | 16207 |
| Wikidata | Q2815988 |
| ChEMBL ID | CHEMBL243816 |
| Wikipedia | 3-Hydroxybenzaldehyde |
| NSC Number | NSC Number: NSC3504 |
| PubChem CID | 101 |
| Nikkaji Number | J43.313F |
| DSSTox Substance ID | DTXSID7059220 |
| Metabolomics Workbench ID | 49782 |
| European Community (EC) Number | 202-892-9 |
| PubChem Reference Collection SID | 500737675 |
| MEP ID | _25Q1B3AR0 |
physicochemical properties
| XLogP3 | 1.4 |
| Complexity | 101 |
| Exact Mass | 122.036779430 |
| Pesticides | Insecticides |
| Formal Charge | 0 |
| Vapor Pressure | 0.01 [mmHg] |
| Chemical Classes | Industrial compound |
| Heavy Atom Count | 9 |
| Molecular Weight | 122.12 |
| Monoisotopic Mass | 122.036779430 |
| Isotope Atom Count | 0 |
| Physical Description | Solid; [Sigma-Aldrich MSDS] |
| Rotatable Bond Count | 1 |
| Kovats Retention Index | Standard non-polar: 1267 |
| Collision Cross Section | 118 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
| Hydrogen Bond Donor Count | 1 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Topological Polar Surface Area | 37.3 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Hazards Summary：
A skin and strong eye irritant; [Sigma-Aldrich MSDS] See p-Hydroxybenzaldehyde and Benzaldehyde.
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: Benzaldehyde, 3-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories：
STOT SE 3 (85%)
Production methods and uses
purpose
Use Classification：
Insecticides
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
100-83-4 | 3-Hydroxybenzaldehyde.pdf
