tert-butyl 4-(chloromethyl)benzoate

• ChemBase ID: 53949
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1c(ccc(c1)C(=O)OC(C)(C)C)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15ClO2/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-7H,8H2,1-3H3
• InChIKey: UDAULNDFFKITRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(chloromethyl)benzoate
• IUPAC Traditional name: tert-butyl 4-(chloromethyl)benzoate
• Synonyms: 4-Chloromethyl-benzoic acid tert-butyl ester; tert-butyl 4-(chloromethyl)benzoate

Database IDs

• CAS Number: 121579-86-0
• MDL Number: MFCD15142807
• PubChem SID: 162058712
• PubChem CID: 18959012

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: 23.93011 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.91

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%