3-(4-Cyanophenyl)-propionic acid

HCID 9361742

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 42287-94-5
Standard-SMILES: N#Cc1ccc(CCC(=O)O)cc1
InChIKey: RHIGOXBTMPLABF-UHFFFAOYSA-N
Summenformel: C10H9NO2
Durchschnittliche Molmasse: 175,18 g/mol
Monoisotopische Masse: 175,06332853

Namen und Bezeichner

Bevorzugter Name: 3-(4-Cyanophenyl)-propionic acid
IUPAC: 3-(4-cyanophenyl)propanoic acid
Englischer Name: 3-(4-Cyanophenyl)propanoic acid
Summenformel: C10H9NO2
Molmasse: 175.18

Namen und Synonyme

3-(4-cyanophenyl)-propionic acidRefChem:492959688-039-53-(4-cyanophenyl)propanoic Acid42287-94-53-(4-cyanophenyl)propionic acid3-(4-Cyano-phenyl)-propionic acidMFCD082348233-(4-cyano-phenyl)propionic AcidDS-13665EN300-24305AB01329844-02

Weitere Namen anzeigen

4-Cyanohydrocinnamic acid4-cyanoBenzenepropanoic acid4-Cyanobenzenepropionic acid4-(2-Carboxyethyl)benzonitrileBenzenepropanoic acid,4-cyano-3-(p-Cyanophenyl)propionic acid[p-Cyanophenyl]-3-propanoic acid3-(4-Cyanophenyl)propionicacid,96%

F9995-1104FT-0660004A825838orb3175988SCHEMBL13373873-(4-cyanophenyl)propanoicAcidDTXSID604294303-(p-cyanophenyl)-propionic acid

Datenbank-Bezeichner

CAS: 42287-94-5
PubChem CID: 9361742
DTXSID: DTXSID60429430
EC Number: 688-039-5
Nikkaji: J1.613.589E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 138 · 138-143°C
Siedepunkt: 362.2 · 362.2±25.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 4.5 · 4.50±0.10(Predicted)
Aggregatzustand: solid
InChI: 1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey: RHIGOXBTMPLABF-UHFFFAOYSA-N
SMILES: N#Cc1ccc(cc1)CCC(=O)O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (86.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2926907090
risk_code: 20/21/22-22
hazard_code: Xn
safety_code: 36/37
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral