CAS 626-39-1 1,3,5-Tribromobenzene (HCID 12279)

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Basic information

CAS: 626-39-1
Standard SMILES: Brc1cc(Br)cc(Br)c1
InChIKey: YWDUZLFWHVQCHY-UHFFFAOYSA-N
Molecular formula: C6H3Br3
Average molar mass: 314.8 g/mol
Monoisotopic mass: 311.7784864

Names & identifiers

Preferred name: 1,3,5-Tribromobenzene
IUPAC: 1,3,5-tribromobenzene
English name: 1,3,5-Tribromobenzene
Molecular formula: C6H3Br3
Molecular weight: 314.8

Names & synonyms

1,3,5-TRIBROMOBENZENE626-39-1Benzene, 1,3,5-tribromo-DTXSID3052307O3TD0U1OAQDTXCID0030879NSC-62439RefChem:72330210-947-31,3,5-tribromo-benzeneEINECS 210-947-3MFCD00000080

Show more names

Tribromobenzene1,3,5-tribromo-benzenK03375-TribroMobenzeneTribromobenzene,98%1,3,5-tribroMophenylBenzene,1,3,5-tribromo-I,3,5-TribrombenzolC&W%161,3,5-Tribromobenzene >

AI3-154831,3,5-tribromobezeneBenzene,3,5-tribromo-1,3,5-Tribromobenzene, 98%NCGC00357185-01CAS-626-39-1SY006267CS-0019382

Database identifiers

CAS: 626-39-1
PubChem CID: 12279
DTXSID: DTXSID3052307
UNII: O3TD0U1OAQ
EC Number: 210-947-3
Nikkaji: J3.310C

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 63.3

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 117 · 117-121 °C (lit.)
Boiling point: 271 °C · 271 °C (lit.)
Density: 2.3515 · 2.3515 (estimate)
refractive index: 1.634 · 1.6340 (estimate)
Flash point: 271 °C · 271°C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Soluble in benzene, chloroform, and ether (Weast, 1986)
form: Powder
color: Almost white to orange-brown
Water Solubility: Soluble in hot ethanol and acetic acid. Insoluble in water.
BRN: 1858917 · 1858917
Henry's Law Constant: 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (17%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Hazard Traits - Bioaccumulation; Environmental Persistence

1,3,5-tribromobenzene: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (17%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
rtecs: DC1957200
hs_code: 29036990
risk_code: 36/37/38-53
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-37/39-26
Storage Class: 11 - Combustible Solids
Hazard statements: H413-H315-H319-H335
Hazard Classifications

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1,3,5-tribromo-: ACTIVE

Applications · 3 items

UsesIntermediate in drug manufacturing; organic synthesis; internal standard in analysis of aqueous samples.

Uses1,3,5-Tribromobenzene, is a reagent that can be used in the preparation of different inhibitors. It is also a substituted Bromobenzene, a general reagent in palladium-catalyzed reactions and in the synthesis of Grignard reagents.

General Description1,3,5-Tribromobenzene(TBB) acts as internal standard during derivatization step in determination of cyanide in human plasma and urine by gas chromatography-mass spectrometry. TBB forms molecular complexes of 1:2 stoichiometry with [60]-and [70] fullerenes. TBB reacts with perfluoroalkenylzinc reagent in the presence of Pd(Ph3)4 catalyst to yield a novel trifunctional monomer 1,3,5-tris(α, β, β-trifluorovinyl)benzene.