2-chloro-3-methoxybenzoic acid

• ChemBase ID: 142738
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: COc1cccc(c1Cl)C(=O)O
• Canonical SMILES: COc1cccc(c1Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: VIUDWLLKFANPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxybenzoic acid
• IUPAC Traditional name: 2-chloro-3-methoxybenzoic acid
• Synonyms: 2-Chloro-m-anisic acid; 2-Chloro-3-methoxybenzoic acid; 2-氯间茴香酸; 2-氯-3-甲氧基苯甲酸

Database IDs

• CAS Number: 33234-36-5
• MDL Number: MFCD07784399
• PubChem SID: 24884325; 162236964
• PubChem CID: 16218063

CALCULATED PROPERTIES

• Acid pKa: 2.867657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50433296
• LogD (pH = 7.4): -1.4111462
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.16636 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C

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
• 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: 97%
• Linear Formula: H3COC6H3(Cl)CO2H

DETAILS

Sigma Aldrich - 657905

Packaging
1, 10 g in glass bottle