3-sulfanylbenzoic acid

• ChemBase ID: 44686
• Molecular Formular: C7H6O2S
• Molecular Mass: 154.18634
• Monoisotopic Mass: 154.00885043
• SMILES: C(=O)(c1cc(S)ccc1)O
• Canonical SMILES: Sc1cccc(c1)C(=O)O
• InChI: InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)
• InChIKey: RSFDFESMVAIVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylbenzoic acid
• IUPAC Traditional name: 3-sulfanylbenzoic acid
• Synonyms: 3-Sulfanylbenzenecarboxylic acid; 3-Mercaptobenzoic acid; m-Mercaptobenzoic Acid; NSC 32021; 3-Mercaptobenzoic Acid; 3-sulfanylbenzoic acid; 3-巯基苯甲酸

Database IDs

• CAS Number: 4869-59-4
• MDL Number: MFCD00238636
• PubChem SID: 24868629; 162049449
• PubChem CID: 95737

CALCULATED PROPERTIES

• Acid pKa: 3.95053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.100331254
• LogD (pH = 7.4): -2.318139
• Log P: 1.7240359
• Molar Refractivity: 41.324 cm^3
• Polarizability: 15.699784 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 144 - 147 °C; 144 - 147°C; 144-147 °C(lit.); 144-147°C; 151-152°C
• Hydrophobicity(logP): 2.438

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Sensitive to Oxidation in Air
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%
• Linear Formula: HSC6H4CO2H

DETAILS

Sigma Aldrich - 451436

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M252000

An aromatic thiol compound reducing agent hair cosmetic.

REFERENCES

• Taylor, K.L., et al.: Biochem. Pharmacol., 36, 141 (1987)