3-hydroxy-4-methylbenzoic acid

• ChemBase ID: 58576
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: c1(c(ccc(c1)C(=O)O)C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)
• InChIKey: ZQLCWPXBHUALQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methylbenzoic acid
• IUPAC Traditional name: 3-hydroxy-4-methylbenzoic acid
• Synonyms: 3-Hydroxy-4-methylbenzoic acid; 3,4-Cresotic acid; 3-Hydroxy-p-toluic acid; 3-Hydroxy-4-methylbenzoic acid; 3-Hydroxy-4-methylbenzoic acid 95%; 3-羟基对甲苯甲酸; 3-羟基-4-甲基苯甲酸

Database IDs

• CAS Number: 586-30-1
• EC Number: 209-571-2
• MDL Number: MFCD00002511
• Beilstein Number: 1936497
• PubChem SID: 24879524; 24895599; 162063339
• PubChem CID: 68512

CALCULATED PROPERTIES

• Acid pKa: 4.062243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39084542
• LogD (pH = 7.4): -1.2830156
• Log P: 1.8406848
• Molar Refractivity: 40.3363 cm^3
• Polarizability: 15.052421 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210 °C(lit.); 205-212°C; 207 - 209°C; 207-212°C
• Hydrophobicity(logP): 2.006

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (GC); 95%; 97%; 98%
• Grade: technical; technical grade
• Linear Formula: HOC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - H38500

Packaging
5 g in glass bottle