Basic information
- CAS
1027513-23-0- Standard SMILES
Cc1cc(C(=O)O)ccc1N=C=S- InChIKey
DQCIFXUOHWQZTC-UHFFFAOYSA-N- Molecular formula
- C9H7NO2S
- Average molar mass
- 193.22 g/mol
- Monoisotopic mass
- 193.01974946
Names & identifiers
- Preferred name
- 4-Carboxy-2-methylphenylisothiocyanate
- IUPAC
- 4-isothiocyanato-3-methylbenzoic acid
- English name
- 4-Carboxy-2-methylphenylisothiocyanate
- Molecular formula
- C9H7NO2S
- Molecular weight
- 193.22
Names & synonyms
4-Carboxy-2-methylphenylisothiocyanate1027513-23-04-isothiocyanato-3-methylbenzoic acidSCHEMBL3398382DTXSID80653437DQCIFXUOHWQZTC-UHFFFAOYSA-NMFCD09800720AKOS0063265124-isothiocyanato-3-methyl-benzoic acidFS-6574F034828Benzoic acid, 4-isothiocyanato-3-methyl-
Database identifiers
- CAS
1027513-23-0- PubChem CID
- 39058264
- DTXSID
DTXSID80653437
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 372.3 · 372.3±35.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 3.89 · 3.89±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers3 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
2 records
Compound notes
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