3-(2,5-Dimethylphenyl)prop-2-enoic acid

HCID 53401582

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Grundinformationen

CAS: 95883-10-6
Standard-SMILES: Cc1ccc(C)c(C=CC(=O)O)c1
InChIKey: FAIBVLSPNAHVSQ-UHFFFAOYSA-N
Summenformel: C11H12O2
Durchschnittliche Molmasse: 176,21 g/mol
Monoisotopische Masse: 176,08372962

Namen und Bezeichner

Bevorzugter Name: 3-(2,5-Dimethylphenyl)prop-2-enoic acid
IUPAC: 3-(2,5-dimethylphenyl)prop-2-enoic acid
Englischer Name: 2,5-Dimethylcinnamic acid
Summenformel: C11H12O2
Molmasse: 176.21

Namen und Synonyme

3-(2,5-dimethylphenyl)prop-2-enoic acidDTXSID20694940RefChem:273458DTXCID7064568995883-10-62-Propenoic acid, 3-(2,5-dimethylphenyl)-SCHEMBL1124353SCHEMBL31501091FAIBVLSPNAHVSQ-UHFFFAOYSA-NAKOS009156417DB-057610RARECHEM BK HC T313

Weitere Namen anzeigen

2,5-Dimethyl-zimtsaeure2,5-Dimethylcinnamic acid2,5-Dimethylcinnamic acid, 98+%3-(2,5-Dimethylphenyl)acrylic acid3-(2，5-dimethylphenyl)propyleneacid2,5-DIMETHYLCINNAMIC ACID USP/EP/BP3-(2,5-Dimethylphenyl)propenoic acid3-(2,5-dimethylphenyl)prop-2-enoicaci

Datenbank-Bezeichner

CAS: 95883-10-6
PubChem CID: 53401582
DTXSID: DTXSID20694940
EC Number: 677-487-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-131°C
Siedepunkt: 307 · 307.0±11.0 °C(Predicted)
Dichte: 1.118 · 1.118±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.53 · 4.53±0.10(Predicted)
Wasserlöslichkeit: Insoluble in water.
BRN: 3244516 · 3244516

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)

Aggregated GHS information provided per 4 reports by companies from 1 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.