4-(Difluoromethoxy)benzoic acid

HCID 737360CAS 4837-20-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1ccc(OC(F)F)cc1
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
Summenformel: C8H6F2O3
Durchschnittliche Molmasse: 188,13 g/mol
Monoisotopische Masse: 188,02850037

Namen und Bezeichner

Bevorzugter Name: 4-(Difluoromethoxy)benzoic acid
IUPAC: 4-(difluoromethoxy)benzoic acid
Englischer Name: 4-(DIFLUOROMETHOXY)BENZOIC ACID
Summenformel: C8H6F2O3
Molmasse: 188.13

Namen und Synonyme

4-(Difluoromethoxy)benzoic acid4837-20-1DTXSID70353232RefChem:97429DTXCID80304295625-589-7MFCD00221454Benzoic acid, 4-(difluoromethoxy)-4-Difluoromethoxy-benzoic acidp-difluoroanisic acid4-difluoromethoxybenzoic acidAK-968/13278120

Weitere Namen anzeigen

JRD-0460SBB003678AKOS B006807470104_ALDRICHTIMTEC-BB SBB003678RARECHEM AL BO 07354-(Difluoromethoxy)benzoicacid98%

4-(Difluoromethoxy)benzoicacid4-difluoromethoxy benzoic acidp-(difluoromethoxy)benzoic acidSCHEMBL1018588SCHEMBL28208867HMS1763K06alpha,alpha-Difluoro-p-anisic AcidSMSSF-0041023

Datenbank-Bezeichner

CAS: 4837-20-1
PubChem CID: 737360
DTXSID: DTXSID70353232
EC Number: 625-589-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-171 °C (lit.)
Siedepunkt: 272.1 · 272.1±30.0 °C(Predicted)
Dichte: 1.37 · 1.370±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.02 · 4.02±0.10(Predicted)
Farbe: White to Light yellow
BRN: 2615223 · 2615223
InChI: 1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
InChIKey: BSNNYLYELGBSBA-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(OC(F)F)cc1
CAS Datenbank: 4837 · 4837-20-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.