4-fluoro-3-methylbenzene-1,2-diamine

• ChemBase ID: 179987
• Molecular Formular: C7H9FN2
• Molecular Mass: 140.1581632
• Monoisotopic Mass: 140.07497652
• SMILES: c1(c(c(c(cc1)F)C)N)N
• Canonical SMILES: Fc1ccc(c(c1C)N)N
• InChI: InChI=1S/C7H9FN2/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,9-10H2,1H3
• InChIKey: PSGAKWLMABPVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzene-1,2-diamine
• IUPAC Traditional name: 4-fluoro-3-methylbenzene-1,2-diamine
• Synonyms: 4-Fluoro-3-methylbenzene-1,2-diamine

Database IDs

• CAS Number: 485832-95-9
• PubChem SID: 164235897
• PubChem CID: 22055547

CALCULATED PROPERTIES

• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9585065
• LogD (pH = 7.4): 0.97135097
• Log P: 0.9715172
• Molar Refractivity: 40.7164 cm^3
• Polarizability: 14.049411 Å^3

PROPERTIES

Product Information

• Purity: 95+%