5-(trifluoromethyl)benzene-1,3-diamine

• ChemBase ID: 8775
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1(cc(cc(c1)C(F)(F)F)N)N
• Canonical SMILES: FC(c1cc(N)cc(c1)N)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4/h1-3H,11-12H2
• InChIKey: KZSXRDLXTFEHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)benzene-1,3-diamine
• IUPAC Traditional name: 5-(trifluoromethyl)benzene-1,3-diamine
• Synonyms: 3,5-Diaminobenzotrifluoride; 5-(Trifluoromethyl)benzene-1,3-diamine; 3,5-Diaminobenzotrifluoride 98%; 5-(Trifluoromethyl)-1,3-phenylenediamine; 3,5-Diaminobenzotrifluoride; 5-Trifluoromethyl-m-phenylenediamine; 5-(Trifluoromethyl)benzene-1,3-diamine; 5-(三氟甲基)-1,3-亚苯基二胺; 5-三氟甲基-1,3-苯二胺

Database IDs

• CAS Number: 368-53-6
• EC Number: 206-708-8
• MDL Number: MFCD00014776
• Beilstein Number: 2966748
• PubChem SID: 24851813; 160972082
• PubChem CID: 67781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1746104
• LogD (pH = 7.4): 1.1930028
• Log P: 1.1932424
• Molar Refractivity: 41.4325 cm^3
• Polarizability: 13.840265 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 87-89 °C(lit.); 88-89°C

Safety Information

• Storage Warning: Harmful/Irritant; TOXIC
• RTECS: CZ1606000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-37/38-41; 22-41
• Safety Statements: 26-36/37/39; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H311-H302-H332-H315-H335-H318
• GHS Precautionary statements: P280-P305 + P351 + P338; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97+%; 98%
• Linear Formula: CF3C6H3(NH2)2

DETAILS

Sigma Aldrich - 196975

Packaging
5 g in glass bottle