3-fluorobenzene-1,2-diamine

• ChemBase ID: 94739
• Molecular Formular: C6H7FN2
• Molecular Mass: 126.1315832
• Monoisotopic Mass: 126.05932645
• SMILES: Fc1cccc(c1N)N
• Canonical SMILES: Nc1c(N)cccc1F
• InChI: InChI=1S/C6H7FN2/c7-4-2-1-3-5(8)6(4)9/h1-3H,8-9H2
• InChIKey: OJSCBKGRGMBEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorobenzene-1,2-diamine
• IUPAC Traditional name: 3-fluorobenzene-1,2-diamine
• Synonyms: 2,3-Diaminofluorobenzene; 3-Fluorophenylene-1,2-diamine; 3-Fluorobenzene-1,2-diamine 97%; 3-fluorobenzene-1,2-diamine

Database IDs

• CAS Number: 18645-88-0
• MDL Number: MFCD00061130
• PubChem SID: 162081393
• PubChem CID: 2782835

CALCULATED PROPERTIES

• Acid pKa: 19.010075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.4556175
• LogD (pH = 7.4): 0.45806456
• Log P: 0.45809585
• Molar Refractivity: 35.6752 cm^3
• Polarizability: 12.293196 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40.9-42.2°C
• Hydrophobicity(logP): 0.035

Safety Information

• Storage Warning: Carcinogenic/Mutagenic/Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon

Product Information

• Purity: 95%; 95+%; 97%