1,2,4-tribromobenzene

• ChemBase ID: 111881
• Molecular Formular: C6H3Br3
• Molecular Mass: 314.80002
• Monoisotopic Mass: 311.7784861
• SMILES: Brc1ccc(Br)c(Br)c1
• Canonical SMILES: Brc1ccc(c(c1)Br)Br
• InChI: InChI=1S/C6H3Br3/c7-4-1-2-5(8)6(9)3-4/h1-3H
• InChIKey: FWAJPSIPOULHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-tribromobenzene
• IUPAC Traditional name: 1,2,4-tribromobenzene
• Synonyms: 1,2,4-TRIBROMOBENZENE; 1,2,4-Tribromobenzene; 1,2,4-三溴苯

Database IDs

• CAS Number: 615-54-3
• EC Number: 210-433-9
• MDL Number: MFCD00000062
• Beilstein Number: 1934823
• PubChem SID: 162096747; 24848070
• PubChem CID: 12002

CALCULATED PROPERTIES

• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.279504
• LogD (pH = 7.4): 4.279504
• Log P: 4.279504
• Molar Refractivity: 48.9264 cm^3
• Polarizability: 19.377132 Å^3

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.); 41-43°C
• Boiling Point: 274-276°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: >110^o(230^oF)

Safety Information

• RTECS: DC1956500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H3Br3

DETAILS

MP Biomedicals - 05221535

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132756

Packaging
5, 25 g in glass bottle