4-Chloro-3-cyanobenzoic acid

HCID 22644612

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Grundinformationen

CAS: 117738-76-8
Standard-SMILES: N#Cc1cc(C(=O)O)ccc1Cl
InChIKey: FYNLALHBLSJPBQ-UHFFFAOYSA-N
Summenformel: C8H4ClNO2
Durchschnittliche Molmasse: 181,57 g/mol
Monoisotopische Masse: 180,9930561

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-3-cyanobenzoic acid
IUPAC: 4-chloro-3-cyanobenzoic acid
Englischer Name: 4-Chloro-3-cyanobenzoic acid
Summenformel: C8H4ClNO2
Molmasse: 181.58

Namen und Synonyme

4-CHLORO-3-CYANOBENZOIC ACID117738-76-8DTXSID40627275RefChem:291629DTXCID10578028817-670-2MFCD09999808Benzoic acid, 4-chloro-3-cyano-4-Chloro-3-cyano-benzoic acid3-Cyano-4-chlorobenzoic Acid;3-Cyano-4-chloro-benzoic acidSCHEMBL1923911

Weitere Namen anzeigen

FYNLALHBLSJPBQ-UHFFFAOYSA-N4-CHLORO-3-CYANOBENZOICACIDSEA73876AKOS022189770s10821AS-19731SY148498DB-090627

Datenbank-Bezeichner

CAS: 117738-76-8
PubChem CID: 22644612
DTXSID: DTXSID40627275
EC Number: 817-670-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 232

Physikochemische Eigenschaften

Siedepunkt: 366.5 · 366.5±27.0 °C(Predicted)
Dichte: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 3.41 · 3.41±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Light Orange to Light Brown

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；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, P317, 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 2 reports by companies from 1 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.