methyl 3-amino-2-bromobenzoate

• ChemBase ID: 144455
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: COC(=O)c1cccc(c1Br)N
• Canonical SMILES: COC(=O)c1cccc(c1Br)N
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
• InChIKey: NIXWZYZFLFEHMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-bromobenzoate
• IUPAC Traditional name: methyl 3-amino-2-bromobenzoate
• Synonyms: Methyl 3-amino-2-bromobenzoate

Database IDs

• CAS Number: 106896-48-4
• MDL Number: MFCD03844437
• PubChem SID: 162238670
• PubChem CID: 13574117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9164715
• LogD (pH = 7.4): 1.9165485
• Log P: 1.9165494
• Molar Refractivity: 50.4065 cm^3
• Polarizability: 18.806158 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.583 g/mL at 25 °C
• Refractive Index: n20/D 1.601

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H8BrNO2

DETAILS

Sigma Aldrich - 737275

Packaging
500 mg in glass bottle