1-N-(2-fluorophenyl)benzene-1,2-diamine

• ChemBase ID: 98737
• Molecular Formular: C12H11FN2
• Molecular Mass: 202.2275432
• Monoisotopic Mass: 202.09062658
• SMILES: N(c1ccccc1F)c1ccccc1N
• Canonical SMILES: Nc1ccccc1Nc1ccccc1F
• InChI: InChI=1S/C12H11FN2/c13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14/h1-8,15H,14H2
• InChIKey: OYGRPIXAYJLZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-fluorophenyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2-fluorophenyl)benzene-1,2-diamine
• Synonyms: N1-(2-Fluorophenyl)benzene-1,2-diamine; 2-Amino-2'-fluorodiphenylamine; 2-[(2-Fluorophenyl)amino]aniline; N-(2-Fluorophenyl)-1,2-diaminobenzene

Database IDs

• CAS Number: 28898-03-5
• MDL Number: MFCD10567164
• PubChem SID: 162085109
• PubChem CID: 19039441

CALCULATED PROPERTIES

• Acid pKa: 17.136965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7244527
• LogD (pH = 7.4): 2.726916
• Log P: 2.7269475
• Molar Refractivity: 59.461 cm^3
• Polarizability: 21.849298 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Toxic