6,7,8,9-tetrahydro-5H-benzo(7)annulene-5-carboxylic acid

HCID 14822604CAS 14378-56-4

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Grundinformationen

Standard-SMILES: O=C(O)C1CCCCc2ccccc21
InChIKey: IWWVDVJJFIJZQE-UHFFFAOYSA-N
Summenformel: C12H14O2
Durchschnittliche Molmasse: 190,24 g/mol
Monoisotopische Masse: 190,09937969

Namen und Bezeichner

Bevorzugter Name: 6,7,8,9-tetrahydro-5H-benzo(7)annulene-5-carboxylic acid
IUPAC: 6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid
Englischer Name: 6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid
Summenformel: C12H14O2
Molmasse: 190.24

Namen und Synonyme

6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylic acid14378-56-46,7,8,9-tetrahydro-5H-benzo(7)annulene-5-carboxylic acidRefChem:538587839-369-5SCHEMBL1844342IWWVDVJJFIJZQE-UHFFFAOYSA-NPAA37856AKOS010488836EN300-220724Z7923772526,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylicacid

Weitere Namen anzeigen

5H-Benzocycloheptene-5-carboxylic acid, 6,7,8,9-tetrahydro-

6,7,8,9-tetrahydro-5H-benzocycloheptene-5-carboxylic acid

Datenbank-Bezeichner

CAS: 14378-56-4
PubChem CID: 14822604
EC Number: 839-369-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 212

Physikochemische Eigenschaften

Siedepunkt: 356.2 · 356.2±21.0 °C(Predicted)
Dichte: 1.144 · 1.144±0.06 g/cm3(Predicted)
pka: 4.35 · 4.35±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.