4-bromo-3-methoxyaniline

• ChemBase ID: 68637
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Nc1cc(c(cc1)Br)OC
• Canonical SMILES: COc1cc(N)ccc1Br
• InChI: InChI=1S/C7H8BrNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
• InChIKey: RUTNWXBHRAIQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxyaniline
• IUPAC Traditional name: 4-bromo-3-methoxyaniline
• Synonyms: 4-Bromo-3-methoxyaniline; 5-Amino-2-bromoanisole; 4-Bromo-m-anisidine; 4-Bromo-3-methoxyaniline; 4-溴-3-甲氧基苯胺

Database IDs

• CAS Number: 19056-40-7
• EC Number: 000-000-0
• MDL Number: MFCD05664063
• Beilstein Number: 2690835
• PubChem SID: 24883896; 162034367
• PubChem CID: 7018254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7520361
• LogD (pH = 7.4): 1.7553587
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.833464 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C; 96-100 °C(lit.); 96-100°C; 96-100°C
• Hydrophobicity(logP): 1.765

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-43
• Safety Statements: 36/37; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 97+%
• Linear Formula: BrC6H3(OCH3)NH2

DETAILS

Sigma Aldrich - 652660

Packaging
5 g in glass bottle