2-[(carboxymethyl)sulfanyl]benzoic acid

• ChemBase ID: 33322
• Molecular Formular: C9H8O4S
• Molecular Mass: 212.22242
• Monoisotopic Mass: 212.01432974
• SMILES: c1(C(=O)O)c(SCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: GMBZSYUPMWCDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(carboxymethyl)sulfanyl]benzoic acid
• Synonyms: 2-(Carboxymethylthio)benzoic acid; 2-[(Carboxymethyl)thio]benzoic acid; 2-(Carboxymethylmercapto)benzoic acid; 2-(Carboxymethylthio)benzoic acid; 2-(羧基甲基硫代)苯甲酸

Database IDs

• CAS Number: 135-13-7
• EC Number: 205-178-5
• MDL Number: MFCD00021761
• PubChem SID: 160996629
• PubChem CID: 8660

CALCULATED PROPERTIES

• Acid pKa: 3.092002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3350375
• LogD (pH = 7.4): -5.136738
• Log P: 1.4256953
• Molar Refractivity: 52.3053 cm^3
• Polarizability: 19.981548 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-211°C; 215-220°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• RTECS: DG4975500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%