methyl 4-(chloromethyl)benzoate

• ChemBase ID: 60213
• Molecular Formular: C9H9ClO2
• Molecular Mass: 184.61956
• Monoisotopic Mass: 184.02910721
• SMILES: C(=O)(c1ccc(cc1)CCl)OC
• Canonical SMILES: ClCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
• InChIKey: SATDLKYRVXFXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chloromethyl)benzoate
• IUPAC Traditional name: methyl 4-(chloromethyl)benzoate
• Synonyms: Methyl 4-(chloromethyl)benzoate; 4-(Methoxycarbonyl)benzyl chloride; 4-(Chloromethyl)benzoic acid methyl ester; Methyl 4-(chloromethyl)benzoate; 4-(氯甲 基)苯甲酸甲酯

Database IDs

• CAS Number: 34040-64-7
• EC Number: 251-806-6
• MDL Number: MFCD00511224
• PubChem SID: 162025954
• PubChem CID: 36664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5639648
• LogD (pH = 7.4): 2.5639648
• Log P: 2.5639648
• Molar Refractivity: 47.9502 cm^3
• Polarizability: 18.423637 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C; 39-40°C
• Boiling Point: 160-165°C/30mm; 160-165°C/30mm
• Hydrophobicity(logP): 2.673

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%