3-Chloro-2-fluorobenzoic acid

HCID 302931CAS 161957-55-7

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc(Cl)c1F
InChIKey: FCSSYEWURMTUSM-UHFFFAOYSA-N
Summenformel: C7H4ClFO2
Durchschnittliche Molmasse: 174,55 g/mol
Monoisotopische Masse: 173,9883852

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-2-fluorobenzoic acid
IUPAC: 3-chloro-2-fluorobenzoic acid
Englischer Name: 3-Chloro-2-fluorobenzoic acid
Summenformel: C7H4ClFO2
Molmasse: 174.56

Namen und Synonyme

3-Chloro-2-fluorobenzoic acid161957-55-7RefChem:278164630-303-9FCSSYEWURMTUSM-UHFFFAOYSA-N2-Fluoro-3-chlorobenzoic acid3-Chloro-2-fluorobenzoicacid3-Chloro-2-fluoro Benzoic acidBenzoic acid, 3-chloro-2-fluoro-MFCD000425063-Chloro-2-fluoro-benzoic acidSCHEMBL401838

Weitere Namen anzeigen

CAS:161957-55-7BUTTPARK 14\01-29RARECHEM AL BO 13033-Chloro-2-Fluorobenzoic3-Chloro-2-fluoroboronic acid3-Chloro-2-fluorobenzoicacid98%3-Chloro-2-fluorobenzoic Acid >

CS-W017482AB01929PS-8620SY014701C2117EN300-109406F8880-1898Z1203161795

Datenbank-Bezeichner

CAS: 161957-55-7
PubChem CID: 302931
EC Number: 630-303-9
Nikkaji: J766.757D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-180 °C (lit.)
Siedepunkt: 278.9 · 278.9±20.0 °C(Predicted)
Dichte: 1.477 · 1.477±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 2.9 · 2.90±0.10(Predicted)
Farbe: White to Light yellow to Light red
BRN: 7127637 · 7127637
InChI: InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey: FCSSYEWURMTUSM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(Cl)=C1F
CAS Datenbank: 161957 · 161957-55-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 8 reports by companies from 5 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.