2-chloro-5-methoxybenzoic acid

• ChemBase ID: 68882
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: C(=O)(c1c(ccc(c1)OC)Cl)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: AQHFCRYZABKUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxybenzoic acid
• IUPAC Traditional name: 2-chloro-5-methoxybenzoic acid
• Synonyms: 2-Chloro-5-methoxybenzoic acid; 2-Chloro-5-methoxybenzoic acid; 3-Carboxy-4-chloroanisole; 6-Chloro-m-anisic acid; 2-Chloro-5-methoxybenzoic acid 98%; 2-氯-5-甲氧基苯甲酸

Database IDs

• CAS Number: 6280-89-3
• MDL Number: MFCD00466261
• PubChem SID: 162034612
• PubChem CID: 221503

CALCULATED PROPERTIES

• Acid pKa: 2.8195992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5466064
• LogD (pH = 7.4): -1.4152755
• Log P: 2.077202
• Molar Refractivity: 44.5822 cm^3
• Polarizability: 17.143518 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176°C; 171-175°C
• Hydrophobicity(logP): 2.176

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%