3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde

HCID 18973698CAS 151103-09-2

Substructure search Find similar structures

Basic information

Standard SMILES: O=Cc1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: AHVVCELVGCPYGI-UHFFFAOYSA-N
Molecular formula: C12H12F2O3
Average molar mass: 242.22 g/mol
Monoisotopic mass: 242.07545068

Names & identifiers

Preferred name: 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
IUPAC: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
English name: 4-(Difluoromethoxy)-3-(cyclopropylmethoxy)-benzaldehyde
Molecular formula: C12H12F2O3
Molecular weight: 242.22

Names & synonyms

151103-09-23-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehydeDTXSID10597012RefChem:92603DTXCID50547773864-864-84-(DIFLUOROMETHOXY)-3-(CYCLOPROPYLMETHOXY)BENZALDEHYDE4-(Difluoromethoxy)-3-(cyclopropylmethoxy)-benzaldehydeMFCD07779381Benzaldehyde, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-Roflumilast intermediate A3-(cyclopropylmethoxy)-4-(difluoromethoxy)-benzaldehyde

Show more names

Roflumilast Impurity 32Intermediate Of RoflumilastBenzaldehyde, 3-(cyclopropylMethoxy)-4ROFLUMILAST INTERMEDIATE CAS 151103-09-24-(DIFLUOROMETHOXY)-3-(CYCLOPROPYLMETHOX...3-CyclopropylMethoxy-4-isopropoxy-benzaldehyde

3-cyclopropylmethoxy-4-difluoromethoxybenzaldehydeRofluMilast interMediateYK7NPN7JDRRofluMilast InterMediate ISCHEMBL832611SCHEMBL4552813SCHEMBL29723415AKOS015891175

Database identifiers

CAS: 151103-09-2
PubChem CID: 18973698
DTXSID: DTXSID10597012
UNII: YK7NPN7JDR
EC Number: 864-864-8
Nikkaji: J3.209.871A

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 17
Formal charge: 0
Complexity: 256

Physicochemical properties

Boiling point: 331.3 · 331.3±37.0 °C(Predicted)
Density: 1.277 · 1.277±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C12H12F2O3/c13-12(14)17-10-4-3-9(6-15)5-11(10)16-7-8-1-2-8/h3-6,8,12H,1-2,7H2
InChIKey: AHVVCELVGCPYGI-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC(F)F)C(OCC2CC2)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.