2-(4-methanesulfonylphenyl)acetic acid

• ChemBase ID: 10131
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(C)c1ccc(cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: HGGWOSYNRVOQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)acetic acid
• IUPAC Traditional name: (4-methanesulfonylphenyl)acetic acid
• Synonyms: 4-(Methylsulphonyl)phenylacetic acid; 4-Methylsulfonylphenylacetic acid; 4-(Methylsulfonyl)phenylacetic acid; 4-(METHYLSULFONYL)PHENYLACETIC ACID; 4-(Methanesulfonyl)phenylacetic acid; 4-(甲磺酰基)苯乙酸; 4-甲烷磺酰基 苯乙酸

Database IDs

• CAS Number: 90536-66-6
• EC Number: 000-000-0
• MDL Number: MFCD00216495
• Beilstein Number: 2646649
• PubChem SID: 24880970; 160973438
• PubChem CID: 572345

CALCULATED PROPERTIES

• Acid pKa: 3.2761297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7541807
• LogD (pH = 7.4): -2.9797454
• Log P: 0.45130265
• Molar Refractivity: 51.3692 cm^3
• Polarizability: 20.56783 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138°C; 136-140 °C(lit.); 137-138°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: H3CSO2C6H4CH2CO2H

DETAILS

Sigma Aldrich - 579114

Packaging
1, 5 g in glass bottle