CAS 10-35-5 Acetic acid, 2-bromo-2-fluoro-, ethyl ester (HCID 2733407)

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Basic information

CAS: 10-35-5
Standard SMILES: CCOC(=O)C(F)Br
InChIKey: ULNDTPIRBQGESN-UHFFFAOYSA-N
Molecular formula: C4H6BrFO2
Average molar mass: 184.99 g/mol
Monoisotopic mass: 183.95352

Names & identifiers

Preferred name: Acetic acid, 2-bromo-2-fluoro-, ethyl ester
IUPAC: ethyl 2-bromo-2-fluoroacetate
English name: Ethyl bromofluoroacetate
Molecular formula: C4H6BrFO2
Molecular weight: 184.99

Names & synonyms

Ethyl bromofluoroacetate401-55-8RefChem:552126Acetic acid, 2-bromo-2-fluoro-, ethyl ester206-928-4ethyl 2-bromo-2-fluoroacetateethylbromofluoroacetateBromofluoroacetic Acid Ethyl EsterC4H6BrFO2MFCD00042095ethyl bromo(fluoro)acetate10-35-5

Show more names

BroMofluoroethyl acetateEethylbroMofluoroacetate2-bromo-4-fluorobutanoateEthylbromofluoroacetate98%BroMineethyl fluoroacetateEthylbromofluoroacetate,97%

ethyl-2-bromofluoroacetateethyl fluorobromoacetateacetic acid, bromofluoro-, ethyl esterethyl 2-bromo-2-fluoro-acetateEINECS 206-928-4SCHEMBL531947Ethyl bromofluoroacetate, 97%DTXSID50905152

Database identifiers

CAS: 10-35-5、401-55-8
PubChem CID: 2733407
DTXSID: DTXSID50905152
EC Number: 206-928-4
Nikkaji: J213.647C

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 86

Physicochemical properties

Boiling point: 154 °C · 154 °C (lit.)
Density: 1.565 g/mL · 1.565 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.424(lit.)
Flash point: 159 °F · 159 °F
storage temp.: 2 · 2-8°C
form: Liquid
Specific Gravity: 1.5407 · 1.5407
color: Clear yellow
Water Solubility: It is soluble in water.
InChI: InChI=1S/C4H6BrFO2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
InChIKey: ULNDTPIRBQGESN-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(Br)F
CAS DataBase Reference: 401 · 401-55-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06,GHS08,GHS05

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (12.2%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (87.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (85.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (93.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (14.3%)；Acute Tox. 4 (85.7%)；Acute Tox. 3 (12.2%)；Acute Tox. 4 (85.7%)；Skin Irrit. 2 (95.9%)；Eye Irrit. 2 (87.8%)；Acute Tox. 4 (85.7%)；STOT SE 3 (93.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: T
ridadr: UN2810
hs_code: 29159000
risk_code

Chemistry & industry

Applications

UsesEthyl bromofluoroacetate is an intermediate useful for the synthesis of polyfluoroalkyl-substituted fluoro enol ethers1 and N-protected α-fluoroglycines.2

UsesEthyl bromofluoroacetate is used as an intermediate useful in the synthesis of polyfluoroalkyl-substituted fluoro enol ethers and N-protected α-fluoroglycines.