2-(tribromomethyl)quinoline

• ChemBase ID: 123325
• Molecular Formular: C10H6Br3N
• Molecular Mass: 379.87334
• Monoisotopic Mass: 376.8050352
• SMILES: C(c1nc2c(cc1)cccc2)(Br)(Br)Br
• Canonical SMILES: BrC(c1ccc2c(n1)cccc2)(Br)Br
• InChI: InChI=1S/C10H6Br3N/c11-10(12,13)9-6-5-7-3-1-2-4-8(7)14-9/h1-6H
• InChIKey: UDYYQHILRSDDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tribromomethyl)quinoline
• IUPAC Traditional name: quinoline, 2-(tribromomethyl)-
• Synonyms: 2-(tribromomethyl)quinoline; α,α,α-Tribromoquinaldine; 2-(Tribromomethyl)quinoline; alpha,alpha,alpha-Tribromoquinaldine; α,α,α-三溴喹哪啶; 2-(三溴甲基)喹啉

Database IDs

• CAS Number: 613-53-6
• EC Number: 210-347-1
• MDL Number: MFCD00006755
• Beilstein Number: 147638
• PubChem SID: 162217678
• PubChem CID: 69178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.464886
• LogD (pH = 7.4): 4.4657664
• Log P: 4.4657774
• Molar Refractivity: 68.5109 cm^3
• Polarizability: 27.193174 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129 °C(lit.); 128-131°C

Safety Information

• RTECS: VC3250750
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 97%
• Empirical Formula (Hill Notation): C10H6Br3N