2-(trifluoromethyl)benzene-1,4-diamine

• ChemBase ID: 8776
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1(ccc(c(c1)C(F)(F)F)N)N
• Canonical SMILES: Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-3-4(11)1-2-6(5)12/h1-3H,11-12H2
• InChIKey: ZQQOGBKIFPCFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzene-1,4-diamine
• IUPAC Traditional name: 2-(trifluoromethyl)benzene-1,4-diamine
• Synonyms: 2,5-Diaminobenzotrifluoride; 2-(Trifluoromethyl)-1,4-phenylenediamine; 2-(Trifluoromethyl)-1,4-phenylenediamine; 2,5-Diaminobenzotrifluoride 98%; 2,5-Diaminobenzotrifluoride; 2-(Trifluoromethyl)benzene-1,4-diamine; 2-Trifluoromethyl-p-phenylenediamine; 2,5-二氨基三氟甲苯; 2-(三氟甲基)-1,4-亚苯基二胺; 2-三氟甲基-1,4-苯二胺

Database IDs

• CAS Number: 364-13-6
• MDL Number: MFCD00036101
• Beilstein Number: 2721576
• PubChem SID: 160972083; 24878468
• PubChem CID: 136197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0927447
• LogD (pH = 7.4): 1.1918192
• Log P: 1.1932424
• Molar Refractivity: 41.4325 cm^3
• Polarizability: 13.839754 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C; 54-58 °C(lit.); 54-59°C; 57-59°C
• Boiling Point: 150°C/10mm; 150°C/10mm
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: Irritant/Light Sensitive; IRRITANT-HARMFUL
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CF3C6H3(NH2)2

DETAILS

Sigma Aldrich - 540439

Packaging
1 g in glass bottle