CAS 14472-14-1 4-Bromo-m-cresol (HCID 72857)

Names & identifiers

Preferred name: 4-Bromo-m-cresol
IUPAC: 4-bromo-3-methylphenol
English name: 4-Bromo-3-methylphenol
Molecular formula: C7H7BrO
Molecular weight: 187.03

Names & synonyms

4-Bromo-3-methylphenol14472-14-14-Bromo-m-cresolEINECS 238-464-3DTXSID80162791RefChem:520381DTXCID6085282238-464-34-bromo-3-methyl-phenolPhenol, 4-bromo-3-methyl-MFCD000797234-bromo-5-methyl-phenol

Show more names

AURORA 4271AKOS BBS-000081104-Bromo-3-methylphenol >4-Bromo-3-methylphenol,98%4-BroMo-3-Methylphenol 98%4-BROMO-3-METHYLPHENOLBRO7H7C4-Bromo-3-methylphenol,4-Bromo-m-cresol

m-Cresol, 4-bromo-4-bromo-3-methyl phenol4-Bromo-3-methylphenol #9KTP3W6RV2SCHEMBL49999SCHEMBL5009363SCHEMBL6633194SCHEMBL6633211

Database identifiers

CAS: 14472-14-1
PubChem CID: 72857
DTXSID: DTXSID80162791
UNII: 9KTP3W6RV2
EC Number: 238-464-3
Nikkaji: J217.029I

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: 9
Formal charge: 0
Complexity: 94.9

Physicochemical properties

Melting point: 59 · 59-61 °C (lit.)
Boiling point: 142 · 142-145 °C/23 mmHg (lit.)
Density: 1.3839 · 1.3839 (rough estimate)
refractive index: 1.5772 · 1.5772 (estimate)
Flash point: 142 · 142-145°C/23mm
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder or Chunks
pka: 9.51 · 9.51±0.18(Predicted)
color: White to off-white
BRN: 1859122 · 1859122
InChI: InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChIKey: GPOQODYGMUTOQL-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(Br)C(C)=C1
CAS DataBase Reference: 14472 · 14472-14-1(CAS DataBase Reference)
FDA UNII: 9 KTP3W6RV2 · 9KTP3W6RV2
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 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
PackingGroup: III
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 · 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 46 reports by companies from 6 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: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: III
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 · 2 items

Uses4-Bromo-3-methylphenol may be used in the synthesis of bromo[2-methyl-4-[2-(t-butyldimethylsilyloxy)ethyloxy]phenyl]bis(triphenylphopshine)nickel(II) (protected alcohol-functionalized initiator) and bromo-[2-methyl-4-[6-(t-butyldimethylsilyloxy)hexyloxy]phenyl] bis(triphenylphosphine) nickel.

General Description4-Bromo-3-methylphenol is a brominated phenol. It participates in the total synthesis of 3-methylcalix[4]arene.