methyl 4-(bromomethyl)-3-chlorobenzoate

• ChemBase ID: 70840
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(c1cc(c(cc1)CBr)Cl)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)CBr
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
• InChIKey: XTZCVWDSGCVDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(bromomethyl)-3-chlorobenzoate
• IUPAC Traditional name: methyl 4-(bromomethyl)-3-chlorobenzoate
• Synonyms: Methyl 4-(bromomethyl)-3-chlorobenzoate

Database IDs

• CAS Number: 74733-30-5
• MDL Number: MFCD10566565
• PubChem SID: 162036549
• PubChem CID: 22027761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.353505
• LogD (pH = 7.4): 3.353505
• Log P: 3.353505
• Molar Refractivity: 55.7385 cm^3
• Polarizability: 21.318764 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%