methyl 3-chloro-4-methoxybenzoate

• ChemBase ID: 89817
• Molecular Formular: C9H9ClO3
• Molecular Mass: 200.61896
• Monoisotopic Mass: 200.02402183
• SMILES: O(C(=O)c1cc(c(cc1)OC)Cl)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
• InChIKey: PINQDVFQCCFACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-chloro-4-methoxybenzoate
• Synonyms: 2-Chloro-4-(methoxycarbonyl)anisole; Methyl 3-chloro-p-anisate; Methyl 3-chloro-4-methoxybenzoate; 3-Chloro-4-methoxybenzoic acid methyl ester; Methyl 3-chloro-4-methoxybenzoate; 3-氯-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 37908-98-8
• EC Number: 253-709-4
• MDL Number: MFCD00017188
• Beilstein Number: 2365816
• PubChem SID: 162076673
• PubChem CID: 123469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4230962
• LogD (pH = 7.4): 2.4230962
• Log P: 2.4230962
• Molar Refractivity: 49.3513 cm^3
• Polarizability: 19.211325 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-97°C; 93-97°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%