3-Chloro-2,6-difluorobenzaldehyde

HCID 736338

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Basic information

CAS: 190011-87-1
Standard SMILES: O=Cc1c(F)ccc(Cl)c1F
InChIKey: HFKZZEDGXXYRDW-UHFFFAOYSA-N
Molecular formula: C7H3ClF2O
Average molar mass: 176.55 g/mol
Monoisotopic mass: 175.98404884

Names & identifiers

Preferred name: 3-Chloro-2,6-difluorobenzaldehyde
IUPAC: 3-chloro-2,6-difluorobenzaldehyde
English name: 3-CHLORO-2,6-DIFLUOROBENZALDEHYDE
Molecular formula: C7H3ClF2O
Molecular weight: 176.55

Names & synonyms

3-Chloro-2,6-difluorobenzaldehyde190011-87-1DTXSID80353001RefChem:278122DTXCID50304065622-634-2Benzaldehyde, 3-chloro-2,6-difluoro-MFCD01631323SCHEMBL615646CL8312AKOS005258311DS-17924

Show more names

CAS:190011-87-1TIMTEC-BB SBB0037753-Chloro-2,6-difluorobenzaldehyde 97%3-CHLORO-2,6-DIFLUOROBENZALDEHYDE ISO 9001：2015 REACH

3-Chloro-2,6-difluorobenzaldehyde, 97%EN300-307394Z1203161783A813385SCHEMBL9712454SCHEMBL29447959HFKZZEDGXXYRDW-UHFFFAOYSA-NSY027

Database identifiers

CAS: 190011-87-1
PubChem CID: 736338
DTXSID: DTXSID80353001
EC Number: 622-634-2
Nikkaji: J2.725.059I

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 46 · 46-49 °C (lit.)
Boiling point: 207.8 · 207.8±35.0 °C(Predicted)
Density: 1.453 · 1.453±0.06 g/cm3(Predicted)
Flash point: 216 °F · 216 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Off-white to light yellow Solid
Sensitive: Air Sensitive
InChI: 1S/C7H3ClF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H
InChIKey: HFKZZEDGXXYRDW-UHFFFAOYSA-N
SMILES: Fc1ccc(Cl)c(F)c1C=O
CAS DataBase Reference: 190011 · 190011-87-1(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29130000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Chloro-2,6-difluorobenzaldehyde is a trisubstituted benzaldehyde. Fourier-transform, laser Raman (in the range of 3500–50cm-1) and infrared (in the range of 4000–400cm-1) spectral analyses of 3-chloro-2,6-difluorobenzaldehyde have been reported.

General Description3-Chloro-2,6-difluorobenzaldehyde is a trisubstituted benzaldehyde. Fourier-transform, laser Raman (in the range of 3500–50cm-1) and infrared (in the range of 4000–400cm-1) spectral analyses of 3-chloro-2,6-difluorobenzaldehyde have been reported.