3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid

HCID 2394006CAS 162401-62-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
Summenformel: C12H12F2O4
Durchschnittliche Molmasse: 258,22 g/mol
Monoisotopische Masse: 258,0703653

Namen und Bezeichner

Bevorzugter Name: 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
IUPAC: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
Englischer Name: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid
Summenformel: C12H12F2O4
Molmasse: 258.22

Namen und Synonyme

162401-62-93-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid3-CYCLOPROPYLMETHOXY-4-DIFLUOROMETHOXYBENZOIC ACIDDTXSID30368468RefChem:494787DTXCID80319506605-288-73-Cyclopropylmethoxy-4-difluoromethoxy-benzoic acidMFCD04621687Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-C12H12F2O4Roflumilast intermediate B

Weitere Namen anzeigen

RofluMRoflumilast Impurity JRoflumilast Impurity 33Roflumilast Acid ImpurityRofluMilast InterMediate IIAcid Impurity of RoflumilastRoflumilast USP Related Compound D

CS-W005379SY0426253-Cyclopropylmethoxy-4-difluoromethoxybenzoic-d4AcidRoflumilast Related Compound D3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic Acid; 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid; Roflumilast Related Compound DBCP07140FT-0660843V6P7ZR83TR

Datenbank-Bezeichner

CAS: 162401-62-9
PubChem CID: 2394006
DTXSID: DTXSID30368468
UNII: V6P7ZR83TR
EC Number: 605-288-7
Nikkaji: J3.139.855J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 6
Schwere Atome: 18
Formalladung: 0
Komplexität: 294

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-120℃
Siedepunkt: 356.4 · 356.4±37.0 °C(Predicted)
Dichte: 1.355 · 1.355±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.87 · 3.87±0.10(Predicted)
Farbe: White to Off-White
InChI: 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)
InChIKey: IGFDIFLMMLWKKY-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)F)C(OCC2CC2)=C1
CAS Datenbank: 162401 · 162401-62-9

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)

Sicherheitsdaten

wgk: WGK 3
ridadr: 2811
hs_code: 2918999090
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral