3-chloro-4-methoxybenzoic acid

• ChemBase ID: 52326
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1cc(c(cc1)OC)Cl)O
• Canonical SMILES: COc1ccc(cc1Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: IBCQUQXCTOPJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methoxybenzoic acid
• IUPAC Traditional name: 3-chloro-4-methoxybenzoic acid
• Synonyms: 3-Chloro-4-methoxybenzoic acid; 3-Chloro-p-anisic acid; 3-Chloro-4-methoxybenzoic acid; 3-氯对茴香酸; 3-氯-4-甲氧基苯甲酸

Database IDs

• CAS Number: 37908-96-6
• EC Number: 253-708-9
• MDL Number: MFCD00016512
• Beilstein Number: 2087584
• PubChem SID: 24883933; 162057089
• PubChem CID: 169982

CALCULATED PROPERTIES

• Acid pKa: 4.2026863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7610589
• LogD (pH = 7.4): -0.9544246
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.149246 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C; 215-219°C; 216-218 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50; 36/37/38
• Safety Statements: 26-37; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: H3COC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 653179

Packaging
5 g in glass bottle