p-Bromcinnamsure

p-Bromocinnamic acid

HCID 99777

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Grundinformationen

CAS: 1200-07-3
Standard-SMILES: O=C(O)C=Cc1ccc(Br)cc1
InChIKey: CPDDDTNAMBSPRN-UHFFFAOYSA-N
Summenformel: C9H7BrO2
Durchschnittliche Molmasse: 227,05 g/mol
Monoisotopische Masse: 225,96294156

Namen und Bezeichner

Bevorzugter Name: p-Bromocinnamic acid
IUPAC: 3-(4-bromophenyl)prop-2-enoic acid
Lokaler Name: p-Bromcinnamsure
Englischer Name: 4-Bromocinnamic acid
Summenformel: C9H7BrO2
Molmasse: 227.05

Namen und Synonyme

p-Bromocinnamic acidRefChem:858007214-850-73-(4-bromophenyl)acrylic acid2-Propenoic acid, 3-(4-bromophenyl)-3-(4-bromophenyl)prop-2-enoic acidC9H7BrO24-Bromocinnamic acid, predominantly transp-Bromzimtsaure(E)-4-bromocinnamic acidSTK301576NSC 218449

Weitere Namen anzeigen

trans-4-Bromocinnamic acid(E)-3-(4-bromophenyl)acrylic acid4-Bromobenzeneacrylic acidRARECHEM BK HD C0064-BROMOCINNAMIC ACIDBROMOCINNAMIC ACID,4-4- bromine cinnamic acid

AC-10323EINECS 214-850-74-bromo cinnamic acidBRN 1939350SR-01000597221Z2237493681SCHEMBL119184DTXSID80870864

Datenbank-Bezeichner

CAS: 1200-07-3
PubChem CID: 99777
DTXSID: DTXSID80870864
EC Number: 214-850-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 181

Physikochemische Eigenschaften

Schmelzpunkt: 260 · 260-265 °C
Siedepunkt: 344.9 · 344.9±17.0 °C(Predicted)
Dichte: 1.607 · 1.607±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO
pka: 4.35 · 4.35±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Whie
Wasserlöslichkeit: Soluble in alcohol, ethyl acetate, DMSO. Insoluble in water.
BRN: 3538823 · 3538823
InChI: InChI=1S/C9H7BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
InChIKey: CPDDDTNAMBSPRN-UHFFFAOYSA-N
SMILES: C(O)(=O)C=CC1=CC=C(Br)C=C1
CAS Datenbank: 1200 · 1200-07-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
RTECS-Nr.: UD3110000
risk_code: 36/37/38-22
Toxizität: mouse,LD,intraperitoneal,> 250mg/kg (250mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: REGIDITYBEHAVIORAL: ATAXIA,Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987.
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-22
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromocinnamic acid has been used in the preparation of: (E)-β-bromo-4-bromostyrene, 2-amino-7-(piperidin-4-yl)isoquinoline, brominated dansyl derivative (4-bromophenyl)-4-(5-(dimethylamino)naphthalene-1-sulfonamido)butanoic acid.