5-bromo-3-methylbenzene-1,2-diamine

• ChemBase ID: 41565
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1(c(c(cc(c1)Br)C)N)N
• Canonical SMILES: Brc1cc(C)c(c(c1)N)N
• InChI: InChI=1S/C7H9BrN2/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,9-10H2,1H3
• InChIKey: UOFSLKHZOPVGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methylbenzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-3-methylbenzene-1,2-diamine
• Synonyms: 5-Bromo-3-methylbenzene-1,2-diamine; 5-Bromo-3-methyl-1,2-benzenediamine

Database IDs

• CAS Number: 76153-06-5
• MDL Number: MFCD06411036
• PubChem SID: 162046328
• PubChem CID: 1516397

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5864884
• LogD (pH = 7.4): 1.5974267
• Log P: 1.5975679
• Molar Refractivity: 48.1228 cm^3
• Polarizability: 17.178503 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%