4-Bromo-3,5-dimethylphenol

Substructure search Find similar structures

Basic information

CAS: 7463-51-6
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 Å²
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

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 · 4 items

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

(2,6-Dimethyl-4-methoxyphenyl)boronic acid tert-Butyl 4-bromo-3,5-dimethylphenylcarbamate Benzoyl chloride, 4-ethoxy-2,6-dimethyl- (6CI,7CI)3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol 2-(4-Bromo-3,5-dimethylphenoxy)acetonitrile 2,6-Dimethyl-4'-(trifluoromethyl)-1,1'-biphenyl-4-ol 2-bromo-1,3-dimethyl-5-pentoxybenzene

Related reactions

131 records

New reaction record

HRID 15625As reactantuspto-grants-2010_06

HRID 15642As reactantuspto-grants-2010_06

HRID 15648As reactantuspto-grants-2010_06

HRID 15660As reactantuspto-grants-2010_06

HRID 15662As reactantuspto-grants-2010_06

HRID 95882As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 96591As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 96780As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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