3-chloro-4-(3-fluorophenoxy)aniline hydrochloride

• ChemBase ID: 20065
• Molecular Formular: C12H10Cl2FNO
• Molecular Mass: 274.1183032
• Monoisotopic Mass: 273.01234753
• SMILES: c1(c(cc(N)cc1)Cl)Oc1cccc(c1)F.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cccc(c1)F.Cl
• InChI: InChI=1S/C12H9ClFNO.ClH/c13-11-7-9(15)4-5-12(11)16-10-3-1-2-8(14)6-10;/h1-7H,15H2;1H
• InChIKey: NMBHAIBSZGANQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(3-fluorophenoxy)aniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-(3-fluorophenoxy)aniline hydrochloride
• Synonyms: 3-Chloro-4-(3-fluorophenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD11506375
• PubChem SID: 160983372
• PubChem CID: 46735573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3874042
• LogD (pH = 7.4): 3.3913038
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.362627 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false