4-methoxy-3,5-dimethylbenzoic acid

• ChemBase ID: 86198
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(c1cc(c(c(c1)C)OC)C)O
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: WXVQURJGDUNJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-methoxy-3,5-dimethylbenzoic acid
• Synonyms: 3,5-Dimethyl-4-methoxybenzoic acid; 3,5-Dimethyl-p-anisic acid; 4-methoxy-3,5-dimethylbenzoic acid; 3,5-Dimethyl-p-anisic acid; 3,5-Dimethyl-4-methoxybenzoic acid; 3,5-二甲基对茴香酸; 3,5-二甲基-4-甲氧基苯甲酸

Database IDs

• CAS Number: 21553-46-8
• EC Number: 244-441-9
• MDL Number: MFCD00020309
• PubChem SID: 162073314; 24882966
• PubChem CID: 88944

CALCULATED PROPERTIES

• Acid pKa: 4.3734784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3438944
• LogD (pH = 7.4): -0.4083046
• Log P: 2.5000002
• Molar Refractivity: 49.8598 cm^3
• Polarizability: 18.712751 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 192°C; 191-195 °C(lit.)
• Hydrophobicity(logP): 3.022

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H12O3

DETAILS

Sigma Aldrich - 638692

Packaging
1, 5 g in glass bottle