3-bromo-5-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 6564
• Molecular Formular: C7H6BrF3N2
• Molecular Mass: 255.0351496
• Monoisotopic Mass: 253.96664486
• SMILES: c1c(c(c(cc1C(F)(F)F)Br)N)N
• Canonical SMILES: Nc1cc(cc(c1N)Br)C(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
• InChIKey: OVGAPUVMLZWQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 3-Bromo-5-trifluoromethyl-1,2-phenylenediamine; 3-Bromo-4,5-diaminobenzotrifluoride; 3-Bromo-4,5-diaminobenzotrifluoride; 3-bromo-5-(trifluoromethyl)benzene-1,2-diamine; 3-Bromo-4,5-diaminobenzotrifluoride; 3-Bromo-5-trifluoromethyl-o-phenylenediamine; 3-Bromo-5-(trifluoromethyl)-1,2-phenylenediamine; 3-Bromo-5-(trifluoromethyl)benzene-1,2-diamine; 3-Bromo-4,5-diaminobenzotrifluoride 97%; 3-溴-5-三氟甲基-1,2-苯二胺; 3-溴-4,5-二氨基三氟甲苯; 3-溴-5-三氟甲基-1,2-苯二胺

Database IDs

• CAS Number: 113170-72-2
• MDL Number: MFCD00042484
• PubChem SID: 160969871; 24884138
• PubChem CID: 735785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9612789
• LogD (pH = 7.4): 1.961986
• Log P: 1.961995
• Molar Refractivity: 49.0553 cm^3
• Polarizability: 17.017767 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60°C; 60-62°C; 60-64 °C; 61-65°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H311-H302-H332-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%
• Linear Formula: BrC6H2(NH2)2CF3

DETAILS

Sigma Aldrich - 656003

Packaging
1, 5 g in glass bottle