4-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 8810
• Molecular Formular: C7H7ClF3N
• Molecular Mass: 197.5853896
• Monoisotopic Mass: 197.02191157
• SMILES: FC(F)(F)c1ccc(cc1)N.Cl
• Canonical SMILES: FC(c1ccc(cc1)N)(F)F.Cl
• InChI: InChI=1S/C7H6F3N.ClH/c8-7(9,10)5-1-3-6(11)4-2-5;/h1-4H,11H2;1H
• InChIKey: CZGDYZDUMJDQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: P-trifluoromethylaniline hydrochloride
• Synonyms: 4-(Trifluoromethyl)aniline hydrochloride; alpha,alpha,alpha-Trifluoro-p-toluidine hydrochloride; 4-Aminobenzotrifluoride hydrochloride 97%; 4-Aminobenzotrifluoride hydrochloride; α,α,α-Trifluoro-p-toluidine hydrochloride; 4-Aminobenzotrifluoride hydrochloride; 4-(Trifluoromethyl)aniline hydrochloride; α,α,α-三氟对甲苯胺 盐酸盐; 4-氨基三氟甲苯 盐酸盐; 4-(三氟甲基)苯胺 盐酸盐; 4-三氟甲基苯胺 盐酸盐

Database IDs

• CAS Number: 90774-69-9
• EC Number: 292-679-7
• MDL Number: MFCD00007897
• Beilstein Number: 3629991
• PubChem SID: 24850424; 160972117
• PubChem CID: 2723961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0168116
• LogD (pH = 7.4): 2.0221004
• Log P: 2.0221684
• Molar Refractivity: 36.7321 cm^3
• Polarizability: 12.660215 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C(lit.); 200°C; ca 240°C dec.

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 25-33-36/37/38-50/53
• Safety Statements: 26-36/37-45-60-61; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H373-H400-H410; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3C6H4NH2·HCl

DETAILS

Sigma Aldrich - 172871

Packaging
1, 5 g in glass bottle