methyl 2-(bromomethyl)-3-nitrobenzoate

• ChemBase ID: 39851
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: c1(cccc(c1CBr)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
• InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-3-nitrobenzoate
• Synonyms: Methyl 2-(bromomethyl)-3-nitrobenzenecarboxylate; Methyl 2-(Bromomethyl)-3-nitrobenzoate; 2-(Bromomethyl)-3-nitro-benzoic Acid Methyl Ester; 2-(Bromomethyl)-3-nitrobenzoic Acid Methyl Ester; METHYL 2-BROMOMETHYL-3-NITROBENZOATE

Database IDs

• CAS Number: 98475-07-1
• MDL Number: MFCD04114315
• PubChem SID: 161003158
• PubChem CID: 1487795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6894443
• LogD (pH = 7.4): 2.6894443
• Log P: 2.6894443
• Molar Refractivity: 57.2542 cm^3
• Polarizability: 21.43678 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol; Toluene
• Apperance: Pale Yellow Solid
• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%