2-Phenylcyclopropane-1-carboxylic acid

HCID 70323CAS 5685-38-1

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Grundinformationen

Standard-SMILES: O=C(O)C1CC1c1ccccc1
InChIKey: AHDDRJBFJBDEPW-UHFFFAOYSA-N
Summenformel: C10H10O2
Durchschnittliche Molmasse: 162,18 g/mol
Monoisotopische Masse: 162,06807956

Überblick

inhibits 1-aminocyclopropane-1-carboxylic acid oxidase; structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Phenylcyclopropane-1-carboxylic acid
IUPAC: 2-phenylcyclopropane-1-carboxylic acid
Englischer Name: 2-Phenyl-cyclopropanecarboxylic acid
Summenformel: C10H10O2
Molmasse: 162.19

Namen und Synonyme

5685-38-12-phenylcyclopropane-1-carboxylic acidt-PCP-DCARefChem:478162675-510-52-Phenyl-cyclopropanecarboxylic acidMFCD00066860Cyclopropanecarboxylic acid, 2-phenyl-NSC2458552-phenyl-1-cyclopropanecarboxylic acidcis-1-Phenylcyclopropane-2-carboxylic acidrel-((1S,2R)-2-Phenylcyclopropane-1-carboxylic acid)

Weitere Namen anzeigen

AKOS B022610AKOS MSC-0115TIMTEC-BB SBB0039442-Phenylcyclopropane-1-carboxylic acid 95+%1-Carboxy-2-phenylcyclopropane, (2-Carboxycycloprop-1-yl)benzene

rac trans-2-Phenylcyclopropanecarboxylic-d5 AcidOprea1_2554367V3W75X6M21-Carboxy-2-phenylcyclopropane107077-95-2rel-((1R,2R)-2-Phenylcyclopropanecarboxylic acid)2-Phenyl-1-cyclopropanecarboxylic acid, cis-(+/-)-Cambridge id 5100597

Datenbank-Bezeichner

CAS: 5685-38-1、939-89-9
PubChem CID: 70323
DTXSID: DTXSID80901142
EC Number: 675-510-5
Nikkaji: J81.078I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 182

Physikochemische Eigenschaften

Schmelzpunkt: 89 · 89-90 °C(Solv: water (7732-18-5))
Siedepunkt: 317.1 · 317.1±31.0 °C(Predicted)
Dichte: 1.25 · 1.250±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 4.57 · 4.57±0.10(Predicted)
Farbe: White
InChI: InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)
InChIKey: AHDDRJBFJBDEPW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC1C1=CC=CC=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.