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

• ChemBase ID: 245752
• Molecular Formular: C7H9BrN2
• Molecular Mass: 201.06376
• Monoisotopic Mass: 199.9949103
• SMILES: c1(c(NC)cccc1Br)N
• Canonical SMILES: CNc1cccc(c1N)Br
• InChI: InChI=1S/C7H9BrN2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,10H,9H2,1H3
• InChIKey: JHGCZHMBYJRENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 3-bromo-1-N-methylbenzene-1,2-diamine
• Synonyms: 3-bromo-1-N-methylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD12024390
• PubChem SID: 164301662
• PubChem CID: 40151760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3473744
• LogD (pH = 7.4): 1.3853443
• Log P: 1.3858507
• Molar Refractivity: 48.575 cm^3
• Polarizability: 17.252892 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%