2-chloro-5-(trifluoromethyl)aniline

• ChemBase ID: 93819
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: Nc1c(ccc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: VKTTYIXIDXWHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)aniline
• Synonyms: 3-AMINO-4-CHLOROBENZOTRIFLUORIDE; 3-Amino-4-chlorobenzotrifluoride; 6-Chloro-α,α,α-trifluoro-m-toluidine; 2-Chloro-5-(trifluoromethyl)aniline; 2-Chloro-5-(Trifluoromethyl)aniline; 2-Chloro-5-(trifluoromethyl)aniline; 3-Amino-4-chlorobenzotrifluoride 98%; 3-氨基-4-氯三氟甲苯; 6-氯-α,α,α-三氟间甲苯胺; 2-氯-5-(三氟甲基)苯胺

Database IDs

• CAS Number: 121-50-6
• EC Number: 204-475-7
• MDL Number: MFCD00007673
• Beilstein Number: 879910
• PubChem SID: 24846070; 162080484
• PubChem CID: 8475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6261342
• LogD (pH = 7.4): 2.6262121
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.663323 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8-10°C; 8-10°C
• Boiling Point: 82-83°C/9mm; 82-83°C/9mm
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.424; 1.428; 1.428 g/mL at 25 °C(lit.)
• Refractive Index: 1.499; 1.4990; n20/D 1.499(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: XU5775000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22; 20/21/22-36/38
• Safety Statements: 26-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%
• Linear Formula: ClC6H3(CF3)NH2

DETAILS

MP Biomedicals - 05201502

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A45602

Packaging
500 g in glass bottle