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

• ChemBase ID: 65809
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1(c(cc(c(c1)N)N)Br)C
• Canonical SMILES: Brc1cc(N)c(cc1C)N
• InChI: InChI=1S/C7H9BrN2/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,9-10H2,1H3
• InChIKey: BYYYESJDKPVYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methylbenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-5-methylbenzene-1,2-diamine
• Synonyms: 4-Bromo-5-methylbenzene-1,2-diamine

Database IDs

• CAS Number: 102169-44-8
• MDL Number: MFCD16987757
• PubChem SID: 162031548
• PubChem CID: 22478120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5773244
• LogD (pH = 7.4): 1.5973071
• Log P: 1.5975679
• Molar Refractivity: 48.1228 cm^3
• Polarizability: 17.178894 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%