Benzene, 1-bromo-3,5-dimethyl-
Basic information
- CAS
556-96-7- Standard SMILES
Cc1cc(C)cc(Br)c1- InChIKey
LMFRTSBQRLSJHC-UHFFFAOYSA-N- Molecular formula
- C8H9Br
- Average molar mass
- 185.06 g/mol
- Monoisotopic mass
- 183.98876239
Names & identifiers
- Preferred name
- Benzene, 1-bromo-3,5-dimethyl-
- IUPAC
- 1-bromo-3,5-dimethylbenzene
- English name
- 5-Bromo-m-xylene
- Molecular formula
- C8H9Br
- Molecular weight
- 185.06
Names & synonyms
5-Bromo-m-xylene556-96-7Benzene, 1-bromo-3,5-dimethyl-DTXSID00204142RefChem:562408DTXCID00126633629-686-51-Bromo-3,5-dimethylbenzene3,5-Dimethylbromobenzene1-bromo-3,5-dimethyl-benzenem-Xylene, 5-bromo-5-BROMO-META-XYLENE
Show more names
5-Bromo-1,3-xylene5-Bromo-m-xyL5-BROMOMETAXYLENE3,5-Xylyl bromide5-Bromo-m-xylene>5-Bromo-m-xylene,98%
MFCD000000871,3-Dimethyl-5-bromobenzeneSCHEMBL2497691-Bromo-3,5-dimethylbenzene, 97%AC-9668EN300-238241-bromo-3 , 5-dimethylbenzene5 -bromo-m-xylene
Database identifiers
- CAS
556-96-7- PubChem CID
- 136357
- DTXSID
DTXSID00204142- EC Number
- 629-686-5
- Nikkaji
- J31.755A
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 80.6
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- -20.49 °C · -20.49°C (estimate)
- Boiling point
- 202 · 202-204 °C(lit.)
- Density
- 1.362 g/mL · 1.362 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.549(lit.)
- Flash point
- 189 °F · 189 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Miscible with tetrahydrofuran.
- form
- Liquid
- Specific Gravity
- 1.362 · 1.362
- color
- Clear colorless to light yellow
- BRN
- 1926375 · 1926375
- InChI
- InChI=1S/C8H9Br/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
- InChIKey
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, 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 78 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (98.7%)
Safety data
- wgk
- 3
- hs_code
- 29036990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-37/39
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Applications
Uses5-Bromo-m-xylene has been used in the synthesis of substituted 2,2′-bis(diphenylphosphanylmethyl)-1,1′-binaphthyl derivatives.
Uses5-Bromo-m-xylene is used in the preparation of substituted 2,2'-bis(diphenylphosphanylmethyl)-1,1'-binaphthyl derivatives. It is also used to prepare o-tolyl-3,5-xylyl ether by reacting with o-cresol. Further, it is an organic building block used in the synthesis of various chemicals as well as in the preparation of tri-o-tolylphosphine.
Uses1-Bromo-3,5-dimethylbenzene has been used in the synthesis of substituted 2,2′-bis(diphenylphosphanylmethyl)-1,1′-binaphthyl derivatives.
General DescriptionPalladium catalyzed carbon-oxygen coupling of 1-bromo-3,5-dimethylbenzene and o-cresol to potassium hydroxide to produce o-tolyl-3,5-xylyl ether has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
142 records
Compound notes
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