methyl 2-[4-(bromomethyl)phenyl]acetate

• ChemBase ID: 89480
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: BrCc1ccc(cc1)CC(=O)OC
• Canonical SMILES: BrCc1ccc(cc1)CC(=O)OC
• InChI: InChI=1S/C10H11BrO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6-7H2,1H3
• InChIKey: APXOMRFLJBRHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(bromomethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(bromomethyl)phenyl]acetate
• Synonyms: Methyl 2-(4-(bromomethyl)phenyl)acetate; 4-[(Methoxycarbonyl)methyl]benzyl bromide; 4-(Bromomethyl)phenylacetic acid methyl ester; Methyl 4-(bromomethyl)phenylacetate 98%

Database IDs

• CAS Number: 7398-42-7
• MDL Number: MFCD07783030
• PubChem SID: 162076360
• PubChem CID: 11770640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5296254
• LogD (pH = 7.4): 2.5296254
• Log P: 2.5296254
• Molar Refractivity: 54.9851 cm^3
• Polarizability: 21.174076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-38.5°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory

Product Information

• Purity: 95+%