2-(3-Cyanophenyl)acetic acid

HCID 1519397

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Grundinformationen

CAS: 1878-71-3
Standard-SMILES: N#Cc1cccc(CC(=O)O)c1
InChIKey: ZNXMNKGBHYVNNE-UHFFFAOYSA-N
Summenformel: C9H7NO2
Durchschnittliche Molmasse: 161,16 g/mol
Monoisotopische Masse: 161,04767847

Namen und Bezeichner

Bevorzugter Name: 2-(3-Cyanophenyl)acetic acid
IUPAC: 2-(3-cyanophenyl)acetic acid
Englischer Name: 3-CYANOPHENYLACETIC ACID
Summenformel: C9H7NO2
Molmasse: 161.16

Namen und Synonyme

2-(3-cyanophenyl)acetic AcidRefChem:455465628-562-81878-71-33-Cyanophenylacetic acidBenzeneacetic acid, 3-cyano-(3-cyanophenyl)acetic acidm-Cyanophenylacetic acid3-Cyanobenzeneacetic acidMFCD064110793-cyano phenyl acetic acid2-(3-cyanophenyl)aceticAcid

Weitere Namen anzeigen

Benzeneaceticacid,3-cyano-2-(3-cyanophenyl)aceticaci(m-Cyanophenyl)acetic acid3-Cyanophenylacetic acid 95%

SCHEMBL335418(3-cyano-phenyl)-acetic acid2-(3-cyanophenyl) acetic acidAKOS010056415Z9821301503-Cyanophenylacetic acid, 95%SCHEMBL27566838DTXSID30364021

Datenbank-Bezeichner

CAS: 1878-71-3
PubChem CID: 1519397
DTXSID: DTXSID30364021
EC Number: 628-562-8
Nikkaji: J487.387D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 216

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-117 °C(lit.)
Siedepunkt: 342.1 · 342.1±17.0 °C(Predicted)
Dichte: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder or Crystalline Powder
pka: 4.08 · 4.08±0.10(Predicted)
Farbe: White to brown
InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKey: ZNXMNKGBHYVNNE-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(C#N)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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.