4-Chlorothiophene-2-carboxylic acid

HCID 12290695

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Grundinformationen

CAS: 59614-95-8
Standard-SMILES: O=C(O)c1cc(Cl)cs1
InChIKey: JWQMRBBWZUKWFJ-UHFFFAOYSA-N
Summenformel: C5H3ClO2S
Durchschnittliche Molmasse: 162,59 g/mol
Monoisotopische Masse: 161,9542282

Namen und Bezeichner

Bevorzugter Name: 4-Chlorothiophene-2-carboxylic acid
IUPAC: 4-chlorothiophene-2-carboxylic acid
Englischer Name: 4-CHLOROTHIOPHENE-2-CARBOXYLIC ACID
Summenformel: C5H3ClO2S
Molmasse: 162.59

Namen und Synonyme

4-Chlorothiophene-2-carboxylic acid59614-95-8RefChem:522100807-632-34-chloro-2-thiophenecarboxylic acidMFCD000828762-Thiophenecarboxylic acid, 4-chloro-721450-30-24-chloro-thiophene-2-carboxylic acid4-CHLOROTHIOPHENE-2-CARBOXYLICACID4-Chlorothiophene-2- carboxylic acid2-Carboxy-4-chlorothiophene

Weitere Namen anzeigen

4-chlorothiene-2-carboxylic acid4-chloro-2-thionylcarboxylic acid

SCHEMBL78812159T73WM4VYJWQMRBBWZUKWFJ-UHFFFAOYSA-NJCA614954-Chloro-2-thiophene Carboxylic AcidAKOS006272687PB25964PS-4978

Datenbank-Bezeichner

CAS: 59614-95-8
PubChem CID: 12290695
UNII: 59T73WM4VY
EC Number: 807-632-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 128

Physikochemische Eigenschaften

Schmelzpunkt: 131 · 131-132 °C(Solv: methanol (67-56-1))
Siedepunkt: 298 · 298.0±20.0 °C(Predicted)
Dichte: 1.572 · 1.572±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.5 · 3.50±0.10(Predicted)
Farbe: White to Off-White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (33.3%): 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 (100%): 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 3 reports by companies from 3 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.