4-chloro-2-(trifluoromethyl)aniline

• ChemBase ID: 6828
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1(c(ccc(c1)Cl)N)C(F)(F)F
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
• InChIKey: CVINWVPRKDIGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)aniline
• Synonyms: 4-Chloro-2-(Trifluoromethyl)aniline; 2-Amino-5-chlorobenzotrifluoride; 4-Chloro-2-(trifluoromethyl)aniline; 2-Amino-5-chlorobenzotrifluoride 99%; 2-Amino-5-chlorobenzotrifluoride; 4-Chloro-α,α,α-trifluoro-o-toluidine; 4-Chloro-2-(trifluoromethyl)aniline; 2-Amino-3-chlorobenzotrifluoride; 2-Chloro-6-(trifluoromethyl)aniline; 2-氨基-5-氯三氟甲苯; 2-氨基-5-氯三氟甲苯; 4-氯-α,α,α-三氟邻甲苯胺; 4-氯-2-(三氟甲基)苯胺; 2-氨基-3-氯三氟甲苯

Database IDs

• CAS Number: 445-03-4; 433-94-3
• EC Number: 207-091-8; 207-151-3
• MDL Number: MFCD00272565; MFCD00007841
• Beilstein Number: 2366801
• PubChem SID: 160970135; 24853029
• PubChem CID: 67961

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261683
• LogD (pH = 7.4): 2.6262124
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.652877 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-9°C; 8-9°C
• Boiling Point: 39-40°C/0.1mm; 66-67 °C/3 mmHg(lit.); 66-67°C/3mm; 66-67°C/3mm
• Flash Point: 203 °F; 95 °C; 95°C; 95°C(203°F)
• Density: 1.386; 1.386 g/mL at 25 °C(lit.); 1.42
• Refractive Index: 1.507; 1.5070; n20/D 1.507(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: true; 否; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H373; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(CF3)NH2

DETAILS

MP Biomedicals - 05201501

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217727

Packaging
5, 25 g in glass bottle