1,3-Difluorobenzene

HCID 9741CAS 372-18-9
Substructure searchFind similar structures

Basic information

Standard SMILES
Fc1cccc(F)c1
InChIKey
UEMGWPRHOOEKTA-UHFFFAOYSA-N
Molecular formula
C6H4F2
Average molar mass
114.09 g/mol
Monoisotopic mass
114.02810657

Overview

1,3-difluorobenzene is a difluorobenzene carrying fluoro groups at positions 1 and 3.

Names & identifiers

Preferred name
1,3-Difluorobenzene
IUPAC
1,3-difluorobenzene
English name
1,3-Difluorobenzene
Molecular formula
C6H4F2
Molecular weight
114.09

Names & synonyms

1,3-DIFLUOROBENZENE372-18-9m-DifluorobenzeneBenzene, m-difluoro-VO3C26WOC2NSC-10285CHEBI:38584DTXSID50190682RefChem:72668DTXCID90113173206-746-5Benzene, 1,3-difluoro-
Show more names
1,3-DFB1,3-DifLDIFLOUROBENZENEm-difluoro-benzenm-Difluro Benzene3-DifluoroBenzene1?-Difluorobenzene1,3-DIFLUOROBENZEN
2,4-difluorobenzenemeta-Difluorobenzene1,3-DifluorbenzolVoriconazole Impurity 39MFCD00000327EINECS 206-746-5NSC 10285UNII-VO3C26WOC2

Database identifiers

CAS
372-18-9
PubChem CID
9741
DTXSID
DTXSID50190682
ChEBI
CHEBI:38584
UNII
VO3C26WOC2
EC Number
206-746-5
Nikkaji
J43.475B

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
8

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physicochemical properties

Melting point
-59 °C · -59 °C
Boiling point
83 °C · 83 °C
Density
1.163 g/mL · 1.163 g/mL at 25 °C(lit.)
vapor pressure
11.034 · 11.034-19.924kPa at 20-38.2℃
refractive index
20 · n20/D 1.438(lit.)
Flash point
36 °F · 36 °F

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P317, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, 1,3-difluoro-

Status: Active Update: 21-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27443

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
1
rtecs
CZ5652000
ridadr
UN 1993 3/PG 2
hs_code
29036990
risk_code
11-20-2017/11/20

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications · 2 items

Uses1,3-Difluorobenzene has been extensively used in the synthesis of pharmaceutical and pesticide intermediate. For example, it can be used for the synthesis of fluorinated medicine such as Fluconazole, etc. and pesticide (Flucycloxuron, Diflubenzuro, etc.). It can also be used to synthesize liquid crystal materials.

UsesIt is used in the laser induced fluorencence matrix study of 1,3-difluorobenzene radical cation. It is also used synthesis of 1,2,3-triazole containing fluconazole analogues.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
聊城信立新材料有限公司18963527911 18006357927 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Additional notes

DefinitionChEBI: A difluorobenzene carrying fluoro groups at positions 1 and 3.

Related reactions

195 records
New reaction record

Linked notes

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