1,2-Difluorobenzene (HCID 9706)

Overview

1,2-difluorobenzene is a difluorobenzene carrying fluoro groups at positions 1 and 2. It has a role as an anaesthetic.

Names & identifiers

Preferred name: 1,2-Difluorobenzene
IUPAC: 1,2-difluorobenzene
English name: 1,2-Difluorobenzene
Molecular formula: C6H4F2
Molecular weight: 114.09

Names & synonyms

1,2-DIFLUOROBENZENE367-11-3o-DifluorobenzeneBenzene, 1,2-difluoro-AW7QGMW29CNSC-10275DTXSID2075390CHEBI:38583RefChem:71885DTXCID1039216206-680-7Benzene, o-difluoro-

Show more names

o-DFB1,2-DifL2-Difluorobenzene1,2-Difluorbenzolo-difluoro-benzen1，2-Dfluorobenzene

ortho-Difluorobenzene1,2-difluoro-benzenedifluorobenzeneTicagrelor Impurity 90MFCD00000284EINECS 206-680-7NSC 10275BRN 1905113

Database identifiers

CAS: 367-11-3
PubChem CID: 9706
DTXSID: DTXSID2075390
ChEBI: CHEBI:38583
UNII: AW7QGMW29C
EC Number: 206-680-7
Nikkaji: J43.476K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 62.9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.1

Physical DescriptionColorless liquid; Not miscible or difficult to mix in water; [MSDSonline]

Physicochemical properties

Melting point: 34 °C · −34 °C(lit.)
Boiling point: 92 °C · 92 °C(lit.)
Density: 1.158 g/mL · 1.158 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.443(lit.)
Flash point: 36 °F · 36 °F
storage temp.: Flammables area
solubility: Chloroform, Methanol
form: Liquid
Specific Gravity: 1.158 · 1.158
color: Clear colorless
Water Solubility: Not miscible or difficult to mix in water.
Specific Heat Capacity: 1.39 J/ · Cp(liquid): 1.39 J/(g·K), at 25℃
BRN: 1905113 · 1905113
Henry's Law Constant: 1.3 · 1.3×10-3 mol/(m3Pa) at 25℃, Brockbank (2013)
Dielectric constant: 14.26 · 14.26
Stability: Stable. Incompatible with strong oxidizing agents. Highly flammable. Note low flash point.
InChI: 1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey: GOYDNIKZWGIXJT-UHFFFAOYSA-N
SMILES: Fc1ccccc1F
CAS DataBase Reference: 367 · 367-11-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 QGMW29C · AW7QGMW29C
NIST Chemistry Reference: 1 · Benzene, 1,2-difluoro-(367-11-3)
EPA Substance Registry System: 1 · Benzene, 1,2-difluoro- (367-11-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn
Risk Statements: 11 · 11-20-2017/11/20
Safety Statements: 7 · 7-16-29-33-7/9
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
RTECS: 5655000 · CZ5655000
Hazard Note: Flammable
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29036990 · 29036990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. Liq. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.9% (1 of 109) of reports.

Danger

H225 (98.2%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 109 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryAn irritant; [MSDSonline] See o-Dichlorobenzene.

Hazard Classes and CategoriesFlam. Liq. 2 (98.2%)

Toxicology

Toxicity DataLC50 (mice) = 55,000 mg/m3/2h

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: CZ5655000
ridadr: UN 1993 3/PG 2
hs_code: 29036990
risk_code: 11-20-2017/11/20
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F,Xn
hazard_note: Flammable
safety_code: 7-16-29-33-7/9
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Flam. Liq. 2
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235

Chemistry & industry

Applications · 3 items

Uses1,2-Difluorobenzene is used in electrochemical analysis of transition metal complexes. 1,2-difluorobenzene is also a potent inhibitor of NMDA receptor.

Uses1,2-Difluorobenzene(1,2-DFB) has been used to study the mechanism of dissociation of o-, m- and p-difluorobenzene ions by threshold photoelectron photoion coincidence spectroscopy. It has been used to study the room temperature adsorption of 1,2-DFB, 1,2-dichlorobenzene and 1,2-dibromobenzene on Si(100)2x1 by X-ray photoelectron spectroscopy and temperature programmed desorption. It is used as solvent in electrochemical studies on transition metal complexes. It is also applied as a solvent useful for electrochemical studies on transition metal complexes.

General Description1,2-Difluorobenzene undergoes defluorination under very mild conditions by H2 in the presence of NaOAc over rhodium pyridylphosphine and bipyridyl complexes tethered on a silica-supported palladium catalyst.

Upstream & downstream products

Upstream raw materials

Fluoroboric acid Hydrochloric acid

Downstream products

2,3-Difluorophenylboronic acid Benzeneacetonitrile, 2-fluoro-alpha,alpha-dimethyl-2-Chloro-1-(3,4-difluoro-phenyl)-ethanone 2,3-Difluorobenzaldehyde 2,3-Difluorophenol CHEMBRDG-BB 4003866 (S)-2-(3,4-Difluorophenyl)oxirane 1,2-difluoro-4,5-dinitrobenzene (1R,2R)-2-(3,4-difluorophenyl)cyclopropane carboxaMide 4,7-Bis(5-broMothiophen-2-yl)-5,6-difluorobenzo[c][1,2,5] thiadiazole (1S)-2-chloro-1-(3,4-difluorophenyl)-1-ethanol (1R,2R)-2-(3,4-difluorophenyl)cyclopropanecarboxylic acid

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

T&W GROUP021-61551611 13296011611 · [email protected]

Additional notes

DefinitionChEBI: A difluorobenzene carrying fluoro groups at positions 1 and 2.

Related reactions

101 records

New reaction record

HRID 36815As reactantuspto-grants-1995_05

HRID 65192As reactantuspto-grants-1986_09

HRID 66103As reactantuspto-grants-1978_12

HRID 97492As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 122576As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 178675As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 231672As productuspto-grants-1989_07

HRID 241476As reactantuspto-grants-2014_02

Linked notes

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Basic information