3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid
Properties
- Molecular formula
- C12H12F2O4
- Molar mass
- 258.22 g/mol
- Exact mass
- 258.0704 Da
- Melting point
- 119–119.5 °C
- logP
- 2.77Crippen estimate
- Polar surface area
- 55.8 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 6
Hazards
Danger
- H301 Toxic if swallowed14.3% of notifiers
- H302 Harmful if swallowed57.1% of notifiers
- H315 Causes skin irritation71.4% of notifiers
- H319 Causes serious eye irritation71.4% of notifiers
- H335 May cause respiratory irritation57.1% of notifiers
- H411 Toxic to aquatic life with long lasting effects28.6% of notifiers
- H413 May cause long lasting harmful effects to aquatic life14.3% of notifiers
Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
162401-62-9SMILES
O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1InChIKey
IGFDIFLMMLWKKY-UHFFFAOYSA-NInChI
InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
2 names
- Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-
- 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
Work with 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid
Similar compounds
Roflumilast162401-32-357 % similar
Roflumilast N-oxide292135-78-556 % similar
2,3-Dihydro-1,4-benzodioxin-6-carboxylic acid4442-54-053 % similar
1,3-Benzodioxole-5-carboxylic acid94-53-153 % similar
4-(Difluoromethoxy)benzoic acid4837-20-150 % similar
3,4-Diethoxybenzoic acid5409-31-450 % similar
3-(Difluoromethoxy)benzoic acid4837-19-849 % similar
3-Ethoxy-4-methoxybenzoic acid2651-55-046 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.