tert-butyl 3-(chloromethyl)benzoate

• ChemBase ID: 53948
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1(cccc(c1)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: ClCc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-7H,8H2,1-3H3
• InChIKey: ZMCMVQWHGXGANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(chloromethyl)benzoate
• IUPAC Traditional name: tert-butyl 3-(chloromethyl)benzoate
• Synonyms: 3-Chloromethyl-benzoic acid tert-butyl ester; tert-Butyl-3-(chloromethyl)benzoate; tert-Butyl 3-(chloromethyl)benzoate

Database IDs

• CAS Number: 220510-74-7
• MDL Number: MFCD02180879
• PubChem SID: 162058711
• PubChem CID: 22456708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6179245
• LogD (pH = 7.4): 3.6179245
• Log P: 3.6179245
• Molar Refractivity: 61.7558 cm^3
• Polarizability: 23.93016 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 95+%