tert-butyl 2-(chloromethyl)benzoate

• ChemBase ID: 102001
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: C(=O)(c1c(CCl)cccc1)OC(C)(C)C
• Canonical SMILES: ClCc1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3
• InChIKey: JXSCJKVLGWWQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(chloromethyl)benzoate
• IUPAC Traditional name: tert-butyl 2-(chloromethyl)benzoate
• Synonyms: tert-butyl 2-(chloromethyl)benzoate

Database IDs

• CAS Number: 950603-44-8
• MDL Number: MFCD02180887
• PubChem SID: 162088147
• PubChem CID: 24229791

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: 23.930487 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH