2,6-dichloro-4-(trifluoromethyl)aniline

• ChemBase ID: 8976
• Molecular Formular: C7H4Cl2F3N
• Molecular Mass: 230.0145696
• Monoisotopic Mass: 228.96728915
• SMILES: c1c(cc(c(c1Cl)N)Cl)C(F)(F)F
• Canonical SMILES: Nc1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
• InChIKey: ITNMAZSPBLRJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)aniline
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)aniline; 2,6-Dichloro-alpha,alpha,alpha-trifluoro-p-toluidine; 4-Amino-3,5-dichlorobenzotrifluoride 99%; 2,6-Dichloro-4-(trifluoromethyl)aniline; 2,6-Dichloro-4-(trifluoromethyl)aniline; 4-Amino-3,5-dichlorobenzotrifluoride; 2,6-二氯-4-(三氟甲基)苯胺; 4-氨基-3,5-二氯三氟甲苯

Database IDs

• CAS Number: 24279-39-8
• EC Number: 416-430-0
• MDL Number: MFCD00052918
• Beilstein Number: 2838819
• PubChem SID: 24865512; 160972283
• PubChem CID: 141094

CALCULATED PROPERTIES

• Acid pKa: 17.721405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2302468
• LogD (pH = 7.4): 3.2302575
• Log P: 3.2302577
• Molar Refractivity: 46.3417 cm^3
• Polarizability: 16.680653 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36 °C(lit.); 34-36°C; 34-37°C; 35-37°C
• Boiling Point: 60-62 °C/1 mmHg(lit.); 60-62°C/1mm; 60-62°C/1mm
• Flash Point: 190.4 °F; 88 °C; 88°C; 88°C(190°F)
• Density: 1.532; 1.532 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; TOXIC
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 20/22-38-43-50/53
• Safety Statements: 24-37-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H332-H410; H400-H410-H302-H332-H315-H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P304+P340-P501A; P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: Cl2C6H2(CF3)NH2

DETAILS

Sigma Aldrich - 408190

Packaging
1, 5 g in glass bottle