2,6-Difluoro-4-methoxybenzaldehyde

HCID 3703713

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Basic information

CAS: 256417-10-4
Standard SMILES: COc1cc(F)c(C=O)c(F)c1
InChIKey: ZYABCGOTMDPUDD-UHFFFAOYSA-N
Molecular formula: C8H6F2O2
Average molar mass: 172.13 g/mol
Monoisotopic mass: 172.03358587

Names & identifiers

Preferred name: 2,6-Difluoro-4-methoxybenzaldehyde
IUPAC: 2,6-difluoro-4-methoxybenzaldehyde
English name: 2,6-DIFLUORO-4-METHOXYBENZALDEHYDE
Molecular formula: C8H6F2O2
Molecular weight: 172.13

Names & synonyms

2,6-Difluoro-4-methoxybenzaldehyde256417-10-4DTXSID70395273RefChem:248368DTXCID00346132625-806-52,6-difluoro-4-methoxy-benzaldehydeMFCD04114368Benzaldehyde, 2,6-difluoro-4-methoxy-SCHEMBL9541342,6-difluoro-4-methoxy benzaldehydeCL8252

Show more names

5-Fluoroacetophenone2,6-fluoro-4-methoxybenzaldehyde,6-DIFLUORO-4-METHOXYBENZALDEHYDE2,6-Difluoro-4-methoxybenzaldehyde 98%2,6-DIFLUORO-4-METHOXYBENZALDEHYDE ISO 9001：2015 REACH3,5-Difluoro-4-formylanisole, 2,6-Difluoro-p-anisaldehyde

AKOS005063677AB18165SCHEMBL7300875SBB088585CS-W008448PS-8671SY0296792,6-Difluoro-4-methoxybenzaldehyde, 97%

Database identifiers

CAS: 256417-10-4
PubChem CID: 3703713
DTXSID: DTXSID70395273
EC Number: 625-806-5

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Physicochemical properties

Melting point: 73 · 73-77 °C(lit.)
Boiling point: 207.1 · 207.1±35.0 °C(Predicted)
Density: 1.289 · 1.289±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
color: Faint Gold
Sensitive: Air Sensitive
InChI: 1S/C8H6F2O2/c1-12-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3
InChIKey: ZYABCGOTMDPUDD-UHFFFAOYSA-N
SMILES: COc1cc(F)c(C=O)c(F)c1
CAS DataBase Reference: 256417 · 256417-10-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 319 · H319-H335-H315-H318
Precautionary statements: 261 · P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 38 · 38-41
Safety Statements: 26 · 26-36/37/39
WGK Germany: 3 · 3
HS Code: 29130000 · 29130000
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 3 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: 38-41
Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 13 - Non Combustible Solids
Hazard statements: H319-H335-H315-H318
Hazard Classifications: Eye Dam. 1Skin Irrit. 2
Precautionary statements: P261-P280a-P304+P340-P405-P501a-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses2,6-Difluoro-4-methoxybenzaldehyde, is a versatile building block used for the synthesis of more complex pharmaceutical and biologically active compounds. It is shown to be involved in the preparation of potent and orally available G protein-coupled receptor 40 agonists, used the treatment of type 2 diabetes.