4-(trifluoromethoxy)aniline hydrochloride

• ChemBase ID: 96163
• Molecular Formular: C7H7ClF3NO
• Molecular Mass: 213.5847896
• Monoisotopic Mass: 213.01682619
• SMILES: O(c1ccc(cc1)N)C(F)(F)F.Cl
• Canonical SMILES: FC(Oc1ccc(cc1)N)(F)F.Cl
• InChI: InChI=1S/C7H6F3NO.ClH/c8-7(9,10)12-6-3-1-5(11)2-4-6;/h1-4H,11H2;1H
• InChIKey: JKQIMISQMPPBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)aniline hydrochloride
• IUPAC Traditional name: 4-(trifluoromethoxy)aniline hydrochloride
• Synonyms: 4-Amino-alpha,alpha,alpha-trifluoroanisole hydrochloride; 4-Aminophenyl trifluoromethyl ether hydrochloride; 4-(Trifluoromethoxy)aniline hydrochloride

Database IDs

• CAS Number: 42823-24-5; 1187386-31-7
• MDL Number: MFCD00219956
• PubChem SID: 162082812
• PubChem CID: 2781060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5576174
• LogD (pH = 7.4): 2.5752025
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.457871 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%