5-bromo-2-methoxyaniline

• ChemBase ID: 12437
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: c1(ccc(c(c1)N)OC)Br
• Canonical SMILES: COc1ccc(cc1N)Br
• InChI: InChI=1S/C7H8BrNO/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
• InChIKey: OPGNSNDTPPIYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methoxyaniline
• IUPAC Traditional name: 5-bromo-2-methoxyaniline
• Synonyms: 2-Amino-4-bromoanisole; 5-Bromo-o-anisidine; 5-Bromo-2-methoxyaniline; 5-Bromo-2-methoxyaniline; 5-溴-2-甲氧基苯胺

Database IDs

• CAS Number: 6358-77-6
• MDL Number: MFCD04037882
• PubChem SID: 160975744
• PubChem CID: 3585328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7505873
• LogD (pH = 7.4): 1.7553403
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.827456 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C; 94-96°C; 94-96°C
• Hydrophobicity(logP): 2.258

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%