3,5-dibromo-4-methylaniline

• ChemBase ID: 142455
• Molecular Formular: C7H7Br2N
• Molecular Mass: 264.94518
• Monoisotopic Mass: 262.89452323
• SMILES: Cc1c(cc(cc1Br)N)Br
• Canonical SMILES: Nc1cc(Br)c(c(c1)Br)C
• InChI: InChI=1S/C7H7Br2N/c1-4-6(8)2-5(10)3-7(4)9/h2-3H,10H2,1H3
• InChIKey: AQZDIKCNODUMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-methylaniline
• IUPAC Traditional name: 3,5-dibromo-4-methylaniline
• Synonyms: 3,5-Dibromo-p-toluidine; 4-Amino-2,6-dibromotoluene; 3,5-Dibromo-4-methylaniline; 4-氨基-2,6-二溴甲苯; 3,5-二溴-4-甲基苯胺

Database IDs

• CAS Number: 13194-73-5
• MDL Number: MFCD00151806
• Beilstein Number: 2639285
• PubChem SID: 24884348; 162236684
• PubChem CID: 7015779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1915681
• LogD (pH = 7.4): 3.1952
• Log P: 3.1952465
• Molar Refractivity: 51.0452 cm^3
• Polarizability: 19.066305 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 90-94 °C

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C7H7Br2N

DETAILS

Sigma Aldrich - 658367

Packaging
1, 5 g in glass bottle