4-fluorobenzene-1,3-diamine

• ChemBase ID: 94154
• Molecular Formular: C6H7FN2
• Molecular Mass: 126.1315832
• Monoisotopic Mass: 126.05932645
• SMILES: Nc1cc(c(cc1)F)N
• Canonical SMILES: Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C6H7FN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
• InChIKey: QNDFYLBDUWCFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1,3-diamine
• IUPAC Traditional name: 4-fluorobenzene-1,3-diamine
• Synonyms: 4-Fluorobenzene-1,3-diamine; 2,4-Diaminofluorobenzene; 4-Fluoro-1,3-phenylenediamine; 4-Fluoro-1,3-diaminobenzene; 2,4-二氨基氟苯; 4-氟-1,3-二氨基苯

Database IDs

• CAS Number: 6264-67-1
• EC Number: 228-426-4
• MDL Number: MFCD00077494
• PubChem SID: 24878544; 162080809
• PubChem CID: 80435

CALCULATED PROPERTIES

• Acid pKa: 19.45936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42578453
• LogD (pH = 7.4): 0.45767358
• Log P: 0.45809585
• Molar Refractivity: 35.6752 cm^3
• Polarizability: 12.29299 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37 °C(lit.)
• Boiling Point: 152-153 °C(lit.)
• Flash Point: 105 °C; 221 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Linear Formula: FC6H3(NH2)2

DETAILS

Sigma Aldrich - 541532

Packaging
25 g in glass bottle