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2,6-Dibromo-4-fluorophenol

HCID 67654
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Basic information

CAS
344-20-7
Standard SMILES
Oc1c(Br)cc(F)cc1Br
InChIKey
RRAZCUUOWIDAJS-UHFFFAOYSA-N
Molecular formula
C6H3Br2FO
Average molar mass
269.89 g/mol
Monoisotopic mass
267.85346714

Names & identifiers

Preferred name
2,6-Dibromo-4-fluorophenol
IUPAC
2,6-dibromo-4-fluorophenol
English name
2,6-Dibromo-4-fluorophenol
Molecular formula
C6H3Br2FO
Molecular weight
269.89

Names & synonyms

2,6-Dibromo-4-fluorophenol344-20-7EINECS 206-451-1DTXSID80187969NSC 190640RefChem:83139DTXCID90110460206-451-1InChI=1/C6H3Br2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10RRAZCUUOWIDAJS-UHFFFAOYSA-NPhenol, 2,6-dibromo-4-fluoro-2,6-dibromo-4-fluoro-phenol
Show more names
2,6-Dibromo-4-fL6-Dibromo-4-fluorophenol2,6-Dibromo-4-2-fluoropheno2,6-Dibromo-4-2-fluorophenol1-Bromo-3,4,5-trifluorobezene2,6-Dibromo-4-fluorophenol>2,6-Dibromo-4-fluorophenol97%
MFCD00002317NSC-1906404-Fluoro-2,6-dibromophenol2,6-Dibromo-4-fluorophenol (ACI); 4-Fluoro-2,6-dibromophenol; NSC 190640;NSC190640SCHEMBL374725B2D5D667PGSCHEMBL5961686

Database identifiers

CAS
344-20-7
PubChem CID
67654
DTXSID
DTXSID80187969
UNII
B2D5D667PG
EC Number
206-451-1
Nikkaji
J150.074K

Properties

Computed structural properties

XLogP
3.8
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
10
Formal charge
0
Complexity
110

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point
55 · 55-57°C
Boiling point
219.5 · 219.5±35.0 °C(Predicted)
Density
2.168 · 2.168±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility
soluble in Methanol
form
powder to crystaline
pka
6.92 · 6.92±0.23(Predicted)
color
White to Orange to Green
BRN
1868033 · 1868033
InChI
InChI=1S/C6H3Br2FO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H
InChIKey
RRAZCUUOWIDAJS-UHFFFAOYSA-N
SMILES
C1(O)=C(Br)C=C(F)C=C1Br
CAS DataBase Reference
344 · 344-20-7(CAS DataBase Reference)
FDA UNII
2 D5D667PG · B2D5D667PG
Symbol(GHS)
7 · GHS07,GHS06
Signal word
Warning
Hazard statements
301 · H301-H302+H312+H332-H315-H319-H335
Precautionary statements
261 · P261-P280-P305+P351+P338-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P301+P310a-P405-P501a
Hazard Codes
Xn
Risk Statements
20 · 20/21/22-36/37/38
Safety Statements
22 · 22-36/37-36-26
Hazard Note
Harmful
HS Code
2908190090 · 2908190090

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

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code
2908190090
risk_code
20/21/22-36/37/38
Signal word
Warning
Symbol(GHS)
GHS07,GHS06
hazard_code
Xn
hazard_note
Harmful
safety_code
22-36/37-36-26
Hazard statements
H301-H302+H312+H332-H315-H319-H335
Precautionary statements
P261-P280-P305+P351+P338-P264-P270-P271-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P301+P310a-P405-P501a

Chemistry & industry

Applications · 2 items

Uses2,6-Dibromo-4-fluorophenol is an important intermediate in the preparation of α-amino acid derivatives and antispasmodic drugs. Halogenated phenols are important organic synthesis and pharmaceutical intermediates, widely used in the synthesis of pharmaceuticals, pesticides, plastic and rubber additives, disinfectants, preservatives, and other fine chemicals. Meta-halogenated phenols are raw materials for the synthesis of tramadol hydrochloride, a potent non-morphine analgesic; triarylmethanethiophene anti-tuberculosis drugs; and 4-arylpiperidine antipruritic drugs. 2,4-Dibromophenol (DBP) is an important organic chemical raw material, widely used as a reactive flame retardant in epoxy resins, phenolic resins, polyurethanes, and as an intermediate in the synthesis of other chemical raw materials.

Description2,6-Dibromo-4-fluorophenol is a chemical compound used primarily as an intermediate in synthesising pharmaceuticals, agrochemicals, and speciality chemicals. Due to its unique properties, it is commonly employed in organic chemistry reactions as a halogenated building block. Safety precautions must be followed when handling this compound, as it may cause skin and eye irritation. It should be stored in a cool, well-ventilated area away from heat sources and incompatible substances. Proper personal protective equipment (PPE), such as gloves and goggles, should be worn during handling.

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Related reactions

9 records
New reaction record
HRID 33404 reaction equation
HRID 33404As reactantuspto-grants-2008_09
HRID 147147 reaction equation
HRID 147147As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 173704 reaction equation
HRID 173704As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 399010 reaction equation
HRID 399010As reactantuspto-grants-1998_10
HRID 654030 reaction equation
HRID 654030As reactantuspto-grants-1992_07
HRID 928643 reaction equation
HRID 928643As reactantuspto-grants-2016_03
HRID 962808 reaction equation
HRID 962808As reactantuspto-grants-1998_06
HRID 1209386 reaction equation
HRID 1209386As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
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Compound notes

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