trans-2-Phenylcyclopropanecarboxylic acid

HCID 237413CAS 3471-10-1

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Grundinformationen

Standard-SMILES: O=C(O)[C@@H]1C[C@H]1c1ccccc1
InChIKey: AHDDRJBFJBDEPW-DTWKUNHWSA-N
Summenformel: C10H10O2
Durchschnittliche Molmasse: 162,18 g/mol
Monoisotopische Masse: 162,06807956

Überblick

Trans-2-Phenylcyclopropanecarboxylic acid is a member of benzenes.

Namen und Bezeichner

Bevorzugter Name: trans-2-Phenylcyclopropanecarboxylic acid
IUPAC: trans-(1R,2R)-2-phenylcyclopropane-1-carboxylic acid
Englischer Name: (1R)-2α-Phenylcyclopropane-1β-carboxylic acid
Summenformel: C10H10O2
Molmasse: 162.19

Namen und Synonyme

939-90-2trans-2-Phenylcyclopropanecarboxylic acidAJY6BGY81VDTXSID301272871NSC-408462-PhCPCOOHRefChem:478163DTXCID9017034442-PHENYL-1-CYCLOPROPANECARBOXYLIC ACID, TRANS-(A+-)-213-366-32-Phenylcyclopropanecarboxylic acid(1R,2R)-2-phenylcyclopropanecarboxylic acid

Weitere Namen anzeigen

(1R)-2α-Phenylcyclopropane-1β(1R)-2α-Phenylcyclopropane-1β-carboxylic acid(1R,2R)-2-phenylcyclopropane-1-carboxylic acid - [P86540]

trans-2-Phenyl-1-cyclopropanecarboxylic acid3471-10-1(1R,2R)-2-phenylcyclopropane-1-carboxylic acidtrans-2-Phenylcyclopropane-1-carboxylic acidCyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)-MFCD15147098Cyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)-rel-rac trans-2-Phenylcyclopropanecarboxylic Acid

Datenbank-Bezeichner

CAS: 3471-10-1、939-90-2
PubChem CID: 237413
DTXSID: DTXSID301272871
ChEBI: CHEBI:79920
UNII: 7696C9G4PM、AJY6BGY81V
EC Number: 213-366-3、821-594-5
Nikkaji: J79.804E

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: 92 °C · 92 °C
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
pka: 4.57 · 4.57±0.10(Predicted)
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)/t8-,9+/m0/s1
InChIKey: AHDDRJBFJBDEPW-DTWKUNHWSA-N
SMILES: [C@@H]1(C(O)=O)C[C@H]1C1=CC=CC=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Warning

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

Gefahrenhinweise

Regulatory InformationCyclopropanecarboxylic acid, 2-phenyl-, (1R,2R)-rel-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)