5-bromo-3,4-dimethylbenzene-1,2-diamine

• ChemBase ID: 79044
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: Nc1c(c(c(cc1N)Br)C)C
• Canonical SMILES: Brc1cc(N)c(c(c1C)C)N
• InChI: InChI=1S/C8H11BrN2/c1-4-5(2)8(11)7(10)3-6(4)9/h3H,10-11H2,1-2H3
• InChIKey: VVZQTDJQVSDRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dimethylbenzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-3,4-dimethylbenzene-1,2-diamine
• Synonyms: 6-Bromo-3,4-diamino-o-xylene; 5-Bromo-3,4-dimethylphenylene-1,2-diamine; 5-Bromo-3,4-dimethylbenzene-1,2-diamine

Database IDs

• CAS Number: 107100-16-3
• MDL Number: MFCD00052696
• PubChem SID: 162043807
• PubChem CID: 2774624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.086483
• LogD (pH = 7.4): 2.110672
• Log P: 2.1109893
• Molar Refractivity: 53.164 cm^3
• Polarizability: 18.922491 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive

Product Information

• Purity: 90%