Ethyl 2-bromo-2-cyanoacetate

HCID 14469

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Basic information

CAS: 1187-46-8
Standard SMILES: CCOC(=O)C(Br)C#N
InChIKey: QFGBTDLJOFKSQL-UHFFFAOYSA-N
Molecular formula: C5H6BrNO2
Average molar mass: 192.01 g/mol
Monoisotopic mass: 190.95819053

Names & identifiers

Preferred name: Ethyl 2-bromo-2-cyanoacetate
IUPAC: ethyl 2-bromo-2-cyanoacetate
English name: ethyl 2-bromo-2-cyano-acetate
Molecular formula: C5H6BrNO2
Molecular weight: 192.01

Names & synonyms

ethyl 2-bromo-2-cyanoacetate1187-46-8RefChem:1084793Acetic acid, bromocyano-, ethyl esterETHYL 2-BROMO-2-CYANO-ACETATEethyl bromocyanoacetateACETIC ACID, 2-BROMO-2-CYANO-, ETHYL ESTEREthyl alpha-bromo-alpha-cyanoacetateNSC 77072BRN 1761604Bromocyanoacetic acid ethyl esterNSC77072

Show more names

Ethyl-alpha-broMo-alpha-cyanoacetate

ethylbromocyanoacetateethyl 2-bromocyanoacetateethyl bromo(cyano)acetateWLN: NCYEVO2ethyl2-bromo-2-cyanoacetate4-02-00-01905 (Beilstein Handbook Reference)SCHEMBL9918669DTXSID401030252

Database identifiers

CAS: 1187-46-8
PubChem CID: 14469
DTXSID: DTXSID401030252
Nikkaji: J54.183D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 148

Physicochemical properties

Density: 1.6662 · 1.6662 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
EWG's Food Scores: 1 · 1
EPA Substance Registry System: Acetic acid, bromocyano-, ethyl ester (1187-46-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338