2-Butenoic acid, 4-bromo-, methyl ester

HCID 5369175CAS 1117-71-1

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Grundinformationen

Standard-SMILES: COC(=O)/C=C/CBr
InChIKey: RWIKCBHOVNDESJ-NSCUHMNNSA-N
Summenformel: C5H7BrO2
Durchschnittliche Molmasse: 179,01 g/mol
Monoisotopische Masse: 177,96294156

Namen und Bezeichner

Bevorzugter Name: 2-Butenoic acid, 4-bromo-, methyl ester
IUPAC: methyl (E)-4-bromobut-2-enoate
Englischer Name: Methyl 4-bromocrotonate
Summenformel: C5H7BrO2
Molmasse: 179.01

Namen und Synonyme

Methyl 4-bromocrotonate6000-00-6Methyl 4-bromo-2-butenoateMethyl gamma-bromocrotonate2-Butenoic acid, 4-bromo-, methyl esterEINECS 214-251-0NSC 77073CROTONIC ACID, 4-BROMO-, METHYL ESTERBRN 1745755Methyl (2E)-4-bromo-2-butenoateDTXSID601304209DTXSID8061503

Weitere Namen anzeigen

methyl (E)-4-bromobut-2-enoate(E)-Methyl 4-bromocrotonateMethyl (E)-4-bromo-2-butenoateNeratinib Impurity 37TRANS-METHYL-4-BROMOCROTONATEMethyl (2E)-4-bromobut-2-enoateMETHYL TRANS-4-BROMO-2-BUTENOATEMethyl trans-4-bromocrotonate 97%4-BROMOCROTONIC ACID METHYL ESTERtrans-Methyl-4-bromocrotonate, 97 %

Methyl 4bromo2butenoateMethyl gammabromocrotonateRefChem:468047DTXCID2033237DTXCID00210864Crotonic acid, 4bromo, methyl ester2Butenoic acid, 4bromo, methyl ester214-251-0

Datenbank-Bezeichner

CAS: 1117-71-1、6000-00-6
PubChem CID: 5369175
DTXSID: DTXSID601304209
ChEMBL: CHEMBL3273389
UNII: ZBZ37EM8UL
EC Number: 214-251-0、629-529-0
Nikkaji: J149.921A、J48.573J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 98,6

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesChemical shift

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 83 · 83-85℃
Siedepunkt: 83 · 83-85 °C13 mm Hg(lit.)
Dichte: 1.522 g/mL · 1.522 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.501
Flammpunkt: 197 °F · 197 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Colourless
BRN: 1745755 · 1745755
InChI: InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKey: RWIKCBHOVNDESJ-NSCUHMNNSA-N
SMILES: C(OC)(=O)/C=C/CBr
CAS Datenbank: 6000 · 6000-00-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H314 (14.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Regulatory Information2-Butenoic acid, 4-bromo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and Categories · 2 Einträge

Skin Corr. 1B (14.9%)

Skin Irrit. 2 (97.6%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 8-9
wgk: 3
hs_code: 29161900
RTECS-Nr.: GQ3120000
risk_code: 37/38-41-36/37/38
hazard_code: Xi
safety_code: 26-39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Butenoic acid, 4-bromo-, methyl ester: ACTIVE

Anwendungen

VerwendenMethyl trans-4-bromo-2-butenoate (Methyl 4-bromocrotonate) was used in the synthesis of highly substituted benzoxepines or benzopyrans and L-α-amino [4,5-3H]adipic acid.