CAS 121219-03-2 4-Bromo-3-fluorophenol (HCID 2779153)

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Basic information

CAS: 121219-03-2
Standard SMILES: Oc1ccc(Br)c(F)c1
InChIKey: MRQYTJXVULSNIS-UHFFFAOYSA-N
Molecular formula: C6H4BrFO
Average molar mass: 191 g/mol
Monoisotopic mass: 189.94295507

Names & identifiers

Preferred name: 4-Bromo-3-fluorophenol
IUPAC: 4-bromo-3-fluorophenol
English name: 4-Bromo-3-fluorophenol
Molecular formula: C6H4BrFO
Molecular weight: 191

Names & synonyms

4-Bromo-3-fluorophenol121219-03-2DTXSID10381296RefChem:290855DTXCID30332321673-636-53-Fluoro-4-bromophenol4-bromo-3-fluoro-phenolMFCD00051907Phenol, 4-bromo-3-fluoro-3-fluoro-4-bromo phenol4-bromo-3-fluoro phenol

Show more names

4-Bromo-3-fluorophen4-Bromo-3-fluorophenol99%4-Bromo-3-fluorophenol >4-Bromo-3-fluorophenol 99%4-Bromo-3-fluorophenol ISO 9001：2015 REACH

SCHEMBL1773704-Bromo-3-fluorophenol, AldrichCPRCS-W008805PS-8364EN300-75451Z1154597041HYDROCODONEHYDROCHLORIDEBCP05735

Database identifiers

CAS: 121219-03-2
PubChem CID: 2779153
DTXSID: DTXSID10381296
EC Number: 673-636-5
Nikkaji: J1.905.134J

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.1

Physicochemical properties

Melting point: 71.5 °C · 71.5 °C
Boiling point: 75 °C/1mm · 75°C/1mm
Density: 1.764 · 1.764±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 8.4 · 8.40±0.18(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C6H4BrFO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChIKey: MRQYTJXVULSNIS-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(Br)C(F)=C1
CAS DataBase Reference: 121219 · 121219-03-2(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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 CategoriesAcute Tox. 4 (89.4%)

Safety data

hs_code: 29081990
risk_code: 20/21/22-36/37/38-41-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-39
hazard_class: IRRITANT
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses3-Fluoro-4-bromophenol is a phenolic organic compound, which can be used as a fluorine-containing organic intermediate, and can be used for the synthesis of medicines, pesticides, dyes, etc.