2-bromo-5-methoxyaniline

• ChemBase ID: 68862
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Nc1c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)N)Br
• InChI: InChI=1S/C7H8BrNO/c1-10-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: PRQDMSJEMCRFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxyaniline
• IUPAC Traditional name: 2-bromo-5-methoxyaniline
• Synonyms: 2-Bromo-5-methoxyaniline; 3-Amino-4-bromoanisole; 6-Bromo-m-anisidine

Database IDs

• CAS Number: 59557-92-5
• MDL Number: MFCD00070741
• PubChem SID: 162034592
• PubChem CID: 793016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.754599
• LogD (pH = 7.4): 1.7553911
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.830997 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.128

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%