3-chloro-2-methoxybenzoic acid

• ChemBase ID: 68727
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1c(c(ccc1)Cl)OC)O
• Canonical SMILES: COc1c(Cl)cccc1C(=O)O
• InChI: InChI=1S/C8H7ClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: NKVUYEGKHRDEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxybenzoic acid
• IUPAC Traditional name: 3-chloro-2-methoxybenzoic acid
• Synonyms: 3-Chloro-2-methoxybenzoic acid; 3-Chloro-o-anisic acid; 3-Chloro-2-methoxybenzoic acid; 3-氯邻茴香酸; 3-氯-2-甲氧基苯甲酸

Database IDs

• CAS Number: 3260-93-3
• MDL Number: MFCD00179306
• PubChem SID: 162034457
• PubChem CID: 6423044

CALCULATED PROPERTIES

• Acid pKa: 3.5524929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13604659
• LogD (pH = 7.4): -1.2818321
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.151546 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-123 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 696382

Packaging
1, 5 g in glass bottle