2-chloro-4-(trifluoromethyl)aniline

• ChemBase ID: 6827
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: c1(ccc(cc1Cl)C(F)(F)F)N
• Canonical SMILES: Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
• InChIKey: MBBUTABXEITVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-3-chlorobenzotrifluoride; 2-Chloro-4-(trifluoromethyl)aniline; 4-Amino-3-chlorobenzotrifluoride; 2-Chloro-4-(trifluoromethyl)aniline; 2-Chloro-4-(trifluoromethyl)aniline; 4-Amino-3-chlorobenzotrifluoride 97%; 4-氨基-3-氯三氟甲苯; 2-氯-4-(三氟甲基)苯胺

Database IDs

• CAS Number: 39885-50-2
• EC Number: 254-674-8
• MDL Number: MFCD00042563
• Beilstein Number: 4179703
• PubChem SID: 24880935; 160970134
• PubChem CID: 162001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.626021
• LogD (pH = 7.4): 2.6262107
• Log P: 2.626213
• Molar Refractivity: 41.5369 cm^3
• Polarizability: 14.66523 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 214-218 °C(lit.); 214-218°C; 214-218°C; 56-58°C/1mm
• Flash Point: 103 °C; 103°C; 103°C(217°F); 217.4 °F
• Density: 1.4160 g/mL at 25 °C(lit.); 1.434
• Refractive Index: 1.5015; n20/D 1.5030(lit.)

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 20/22-24-36/37/38-50
• Safety Statements: 26-36/37; 26-36-45-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H332-H335-H400; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P312; 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

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(CF3)NH2

DETAILS

Sigma Aldrich - 641499

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 578568

Packaging
5, 25 g in glass bottle