4-hydroxy-2-methylbenzoic acid

• ChemBase ID: 142905
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: Cc1cc(ccc1C(=O)O)O
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: BBMFSGOFUHEVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methylbenzoic acid
• IUPAC Traditional name: 4-hydroxy-2-methylbenzoic acid
• Synonyms: 4-Hydroxy-2-methylbenzoic acid; 4-hydroxy-2-methylbenzoic acid; 4-Hydroxy-o-toluic acid; 4-羟基-2-甲基苯甲酸

Database IDs

• CAS Number: 578-39-2
• EC Number: 209-422-1
• MDL Number: MFCD02182261
• PubChem SID: 24883932; 162237131
• PubChem CID: 68475

CALCULATED PROPERTIES

• Acid pKa: 4.2611175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5796422
• LogD (pH = 7.4): -1.1519552
• Log P: 1.8406848
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.052212 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-181 °C; 177-181°C
• Hydrophobicity(logP): 1.756

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41; 22-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H318
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: HOC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 653160

Packaging
1, 10 g in glass bottle