CAS 696-02-6 4-Chloro-1,2-difluorobenzene (HCID 136519)

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Basic information

CAS: 696-02-6
Standard SMILES: Fc1ccc(Cl)cc1F
InChIKey: OPQMRQYYRSTBME-UHFFFAOYSA-N
Molecular formula: C6H3ClF2
Average molar mass: 148.54 g/mol
Monoisotopic mass: 147.9891341

Names & identifiers

Preferred name: 4-Chloro-1,2-difluorobenzene
IUPAC: 4-chloro-1,2-difluorobenzene
English name: 1-Chloro-3,4-difluorobenzene
Molecular formula: C6H3ClF2
Molecular weight: 148.54

Names & synonyms

4-Chloro-1,2-difluorobenzene696-02-6OPQMRQYYRSTBME-UHFFFAOYSA-RefChem:520696614-988-1InChI=1/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H1-Chloro-3,4-difluorobenzene3,4-Difluorochlorobenzene4-chloro-1,2-difluoro-benzeneMFCD00042572benzene, 4-chloro-1,2-difluoroBenzene, 4-chloro-1,2-difluoro-

Show more names

oro-3,4-difL4-Bromo-2-Benzonitri3,4-Diflurochlorobenzene1-Choro-3,4-difluorobenzene3,4-difluoro-dichlorobenzene3,4-Difluorochlorobenzene 98%

Benzene,4-chloro-1,2-difluoro-NSC10255SCHEMBL261271SCHEMBL530450SCHEMBL977380SCHEMBL9788803,4-difluoro-1-chlorobenzeneSCHEMBL29443091

Database identifiers

CAS: 696-02-6
PubChem CID: 136519
DTXSID: DTXSID70219864
EC Number: 614-988-1
Nikkaji: J243.007J

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 97

Physicochemical properties

Boiling point: 126 °C · 126 °C (lit.)
Density: 1.33 g/mL · 1.33 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.475(lit.)
Flash point: 96 °F · 96 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Light yellow
BRN: 2081081 · 2081081
InChI: InChI=1S/C6H3ClF2/c7-4-1-2-5(8)6(9)3-4/h1-3H
InChIKey: OPQMRQYYRSTBME-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(Cl)C=C1F
CAS DataBase Reference: 696 · 696-02-6(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-Chloro-3,4-difluorobenzene(696-02-6)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 2 · GHS02,GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (87.2%)；Skin Irrit. 2 (97.9%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29039990
risk_code: 10-22-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xn,F,Xi,N

Chemistry & industry

Applications

Uses4-Chloro-1,2-difluorobenzene may be used in the preparation of 1-chloro-4,5-difluoro-2-nitrobenzene.

General Description4-Chloro-1,2-difluorobenzene is a halogenated benzene derivative. Its proton shielding has been computed using ab initio methods.