Basic information
- CAS
5469-19-2- Standard SMILES
Cc1cc(C)c(Br)cc1C- InChIKey
SCZXFZRJDVZMJI-UHFFFAOYSA-N- Molecular formula
- C9H11Br
- Average molar mass
- 199.09 g/mol
- Monoisotopic mass
- 198.00441245
Names & identifiers
- Preferred name
- 1-Bromo-2,4,5-trimethylbenzene
- IUPAC
- 1-bromo-2,4,5-trimethylbenzene
- English name
- 5-Bromo-1,2,4-trimethylbenzene
- Molecular formula
- C9H11Br
- Molecular weight
- 199.09
Names & synonyms
1-Bromo-2,4,5-trimethylbenzene5469-19-25-Bromo-1,2,4-trimethylbenzeneDTXSID90203144RefChem:1055023DTXCID90125635226-793-55-BromopseudocumeneBenzene, 1-bromo-2,4,5-trimethyl-MFCD00000072SCHEMBL1333455-bromo- 1,2,4-trimethylbenzene
Show more names
2,4,5-TRIMETHYLBROMOBENZENE1,2,4-Trimethyl-5-bromobenzeneBenzene,1-broMo-2,4,5-triMethyl-5-Bromo-1,2,4-trimethylbenzene,99%5-BROMO-1 2 4-TRIMETHYLBENZENE 99%5-BROMO-1,2,4-TRIMETHYLBENZENE ISO 9001：2015 REACH
1-Bromo-2,4,5-trimethylbenzene #AKOS015889075AS-60105SY078818Z1250002649NSC26913EINECS 226-793-5AM20040690
Database identifiers
- CAS
5469-19-2- PubChem CID
- 79610
- DTXSID
DTXSID90203144- EC Number
- 226-793-5
- Nikkaji
- J210.546B
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 111
Physicochemical properties
- Melting point
- 71 · 71-73 °C (lit.)
- Boiling point
- 233 · 233-235 °C (lit.)
- Density
- 1.2949 · 1.2949 (estimate)
- refractive index
- 1.5482 · 1.5482 (estimate)
- Flash point
- 233 · 233-235°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C9H11Br/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,1-3H3
- InChIKey
- SCZXFZRJDVZMJI-UHFFFAOYSA-N
- SMILES
- Cc1cc(C)c(Br)cc1C
- CAS DataBase Reference
- 5469 · 5469-19-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromo-1,2,4-trimethylbenzene was used in the preparation of: 1′,2′-dideoxy-1′-(1,2,4-trimethylphenyl)-3′,5′-di-O-toluoyl-β-D-ribofuranoseubiquinones, also referred as Coenzyme Qn2, 4, 5-trimethylbenzoic acid
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers46 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
Related reactions
13 records
Compound notes
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