methyl 3-chloro-4-methylbenzoate

• ChemBase ID: 87009
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: O=C(c1ccc(c(c1)Cl)C)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C9H9ClO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
• InChIKey: KTFQDZCNPGFKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-methylbenzoate
• IUPAC Traditional name: methyl 3-chloro-4-methylbenzoate
• Synonyms: 2-Chloro-4-(methoxycarbonyl)toluene; Methyl 3-chloro-p-toluate; Methyl 3-chloro-4-methylbenzoate; 3-Chloro-4-methylbenzoic acid methyl ester; Methyl 3-chloro-4-methylbenzoate; Methyl-3-chloro-4-methylbenzoate; 3-氯-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 56525-63-4
• MDL Number: MFCD00205141
• PubChem SID: 162074125
• PubChem CID: 2801405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.094189
• LogD (pH = 7.4): 3.094189
• Log P: 3.094189
• Molar Refractivity: 47.9293 cm^3
• Polarizability: 18.39985 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29°C
• Boiling Point: 119-120°C/10mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 97%