5-chloro-2-methoxybenzoic acid

• ChemBase ID: 70055
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: HULDRQRKKXRXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxybenzoic acid
• IUPAC Traditional name: 5-chloro-2-methoxybenzoic acid
• Synonyms: 5-Chloro-o-anisic acid; 5-Chloro-2-methoxybenzoic acid; 2-Carboxy-4-chloroanisole; 5-Chloro-2-methoxybenzoic acid 97%; 5-Chloro-O-anisic acid; 5-Chloro-2-methoxybenzoic acid; 5-氯邻茴香酸; 5-氯-2-甲氧基苯甲酸

Database IDs

• CAS Number: 3438-16-2
• EC Number: 222-343-7
• MDL Number: MFCD00017546
• PubChem SID: 24857588; 162035780
• PubChem CID: 76970

CALCULATED PROPERTIES

• Acid pKa: 3.526818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1113245
• LogD (pH = 7.4): -1.2899996
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.126808 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C; 98-100 °C(lit.); 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: ClC6H3(OCH3)CO2H

DETAILS

Sigma Aldrich - 292494

Packaging
25, 100 g in glass bottle