Butanoic acid, 2-bromo-, ethyl ester

HCID 79039
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Basic information

CAS
533-68-6
Standard SMILES
CCOC(=O)C(Br)CC
InChIKey
XIMFCGSNSKXPBO-UHFFFAOYSA-N
Molecular formula
C6H11BrO2
Average molar mass
195.05 g/mol
Monoisotopic mass
193.99424169

Names & identifiers

Preferred name
Butanoic acid, 2-bromo-, ethyl ester
IUPAC
ethyl 2-bromobutanoate
English name
DL-Ethyl 2-bromobutyrate
Molecular formula
C6H11BrO2
Molecular weight
195.05

Names & synonyms

Ethyl 2-bromobutyrate533-68-6Butanoic acid, 2-bromo-, ethyl ester2-Bromobutyric Acid Ethyl EsterEthyl alpha-bromobutyrateEthyl .alpha.-bromobutyrateUNII-SB2GD08LJASB2GD08LJANSC-8855EINECS 208-574-6AI3-52371Ethyl .alpha.-bromo-n-butyrate
Show more names
Ethyl 2-bromobutanoate2- broMobutanoateEthyl 2-broMobutyr2-ethyl bromobutyrateethyl2-bromobutanoateEthy1-2-bromobutyrateα-ethyl bromobutyrate*Tramadol Impurity 13
DTXSID30870591EC 208-574-6.alpha.-Bromo-n-butyric acid ethyl esterRefChem:122085Ethyl alpha-bromo-n-butyrateDTXCID10818299alpha-Bromo-n-butyric acid ethyl esterETHYL ALPHA-BROMOBUTYRATE, (+-)-

Database identifiers

CAS
533-68-6
PubChem CID
79039
DTXSID
DTXSID30870591
UNII
SB2GD08LJA
EC Number
208-574-6
Nikkaji
J125.370K

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
9

Physicochemical properties

Melting point
-4 °C · -4°C
Boiling point
177 °C · 177 °C (lit.)
Density
1.321 g/mL · 1.321 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.447(lit.)
Flash point
137 °F · 137 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (96%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 27-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5938

Ethyl 2-bromobutyrate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (96%)

Safety data

F
8-19
wgk
3
tsca
TSCA listed
ridadr
UN 1993 3/PG 3
hs_code
29159080
risk_code
22-37/38-41-36/37/38

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanoic acid, 2-bromo-, ethyl ester: ACTIVE

Applications

UsesEthyl 2-bromobutyrate, is an important raw material and an intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used for agrochemical and pharmaceutical intermediate.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

96 records
New reaction record

Compound notes

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