Basic information
- Standard SMILES
Cc1cc(O)cc(C)c1Br- InChIKey
WMUWDPLTTLJNPE-UHFFFAOYSA-N- Molecular formula
- C8H9BrO
- Average molar mass
- 201.06 g/mol
- Monoisotopic mass
- 199.98367701
Names & identifiers
- Preferred name
- 4-Bromo-3,5-dimethylphenol
- IUPAC
- 4-bromo-3,5-dimethylphenol
- English name
- 4-Bromo-3,5-dimethylphenol
- Molecular formula
- C8H9BrO
- Molecular weight
- 201.06
Names & synonyms
4-Bromo-3,5-dimethylphenol7463-51-64-Bromo-3,5-xylenolEINECS 231-255-8NSC 404385AI3-18189DTXSID402256143,5-Xylenol, 4-bromo-RefChem:98112DTXCID70148105231-255-8InChI=1/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H
Show more names
3，5-Dimethyl-4-bromophenol4-Bromo-3,5-dimethyL4-broMo -3,5-two Methylphenol4-Bromo-3,5-dimethylphenol,99%4-Bromo-3,5-dimethylphenol 99%4-Bromo-3,5-dimethylphenol >CVC 4-Bromo-3,5-dimethylphenol
WMUWDPLTTLJNPE-UHFFFAOYSA-NPhenol, 4-bromo-3,5-dimethyl-3,5-dimethyl-4-bromophenolMFCD000023154-bromo-3,5-dimethyl-phenol9WQ7LMJ34ZSTL066164NSC-404385
Database identifiers
- CAS
7463-51-6- PubChem CID
- 81970
- DTXSID
DTXSID40225614- UNII
- 9WQ7LMJ34Z
- EC Number
- 231-255-8
- Nikkaji
- J265.574H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 104
Physicochemical properties
- Melting point
- 113 · 113-115 °C(lit.)
- Boiling point
- 195.33 °C · 195.33°C (rough estimate)
- Density
- 1.3646 · 1.3646 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9 · 9+-.0.23(Predicted)
- form
- Crystals or Powder
- color
- Colorless to slightly pink
- BRN
- 2207127 · 2207127
- InChI
- InChI=1S/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
- InChIKey
- WMUWDPLTTLJNPE-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C)=C(Br)C(C)=C1
- CAS DataBase Reference
- 7463 · 7463-51-6(CAS DataBase Reference)
- FDA UNII
- 9 WQ7LMJ34Z · 9WQ7LMJ34Z
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29081990 · 29081990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): 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 76 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29081990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Bromo-3,5-dimethylphenol is used as a reactant in the synthesis of chromen-4-one and isoflavone scaffolds.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
131 records
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