Ethyl 4-(bromomethyl)benzoate

HCID 954261CAS 26496-94-6

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Grundinformationen

Standard-SMILES: CCOC(=O)c1ccc(CBr)cc1
InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N
Summenformel: C10H11BrO2
Durchschnittliche Molmasse: 243,1 g/mol
Monoisotopische Masse: 241,99424

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-(bromomethyl)benzoate
IUPAC: ethyl 4-(bromomethyl)benzoate
Englischer Name: Ethyl 4-(bromomethyl)benzoate
Summenformel: C10H11BrO2
Molmasse: 243.1

Namen und Synonyme

Ethyl 4-(bromomethyl)benzoate26496-94-6Ethyl 4-bromomethylbenzoateDTXSID00359262RefChem:595243DTXCID80310316607-949-54-(Bromomethyl)benzoic acid ethyl esterBenzoic acid, 4-(bromomethyl)-, ethyl esterMFCD037913074-Ethoxycarbonylbenzyl bromideEthyl (4-Bromomethyl)benzoate

Weitere Namen anzeigen

4-(methyl bromide) ethyl benzoateETHYL (4-BROMOMETHYL) BENZOATE (SB290160007)4-(Bromomethyl)benzoic acid ethyl ester~4-Ethoxycarbonylbenzyl bromide4-(Ethoxycarbonyl)benzyl bromide, alpha-Bromo-4-(ethoxycarbonyl)toluene

4-Bromomethyl-benzoic acid ethyl esterEthyl4-(bromomethyl)benzoate4-Carboethoxy-benzylbromide4-Carboethoxybenzyl bromideethyl 4-bromomethyl-benzoateethyl p-(bromomethyl)benzoateethyl-4-(bromomethyl)benzoateSCHEMBL245250

Datenbank-Bezeichner

CAS: 26496-94-6
PubChem CID: 954261
DTXSID: DTXSID00359262
EC Number: 607-949-5
Nikkaji: J558.646A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Schmelzpunkt: 40 °C · 40°C
Siedepunkt: 145 °C · 145°C 5mm
Dichte: 1.402 · 1.402±0.06 g/cm3(Predicted)
Brechungsindex: 1.5494 · 1.5494
Flammpunkt: 145 °C/5mm · 145°C/5mm
storage temp.: 2 · 2-8°C
Aggregatzustand: fused solid
Farbe: White
BRN: 1869569 · 1869569
InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2,7H2,1H3
InChIKey: TWQLMAJROCNXEA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C1=CC=C(CBr)C=C1
CAS Datenbank: 26496 · 26496-94-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (76.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (70.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H400 (94.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (94.1%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 17 reports by companies from 4 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.