Basic information
- CAS
21249-59-2- Standard SMILES
COC(=O)CC(C)Br- InChIKey
WJYBMWHJTZBYSO-UHFFFAOYSA-N- Molecular formula
- C5H9BrO2
- Average molar mass
- 181.03 g/mol
- Monoisotopic mass
- 179.97859163
Names & identifiers
- Preferred name
- Butanoic acid, 3-bromo-, methyl ester
- IUPAC
- methyl 3-bromobutanoate
- English name
- Methyl 3-bromobutyrate
- Molecular formula
- C5H9BrO2
- Molecular weight
- 181.03
Names & synonyms
Methyl 3-bromobutyrateButanoic acid, 3-bromo-, methyl esterDTXSID30885165EINECS 244-294-0Butyric acid, 3-bromo-, methyl esterRefChem:122095DTXCID501024563244-294-0WJYBMWHJTZBYSO-UHFFFAOYSA-NMethyl 3-bromobutanoate21249-59-2MFCD00039174
Show more names
3-Bromobutyric acid methyl ester3-Bromobutanoic acid methyl ester
Butanoic acid,3-bromo-, methyl esterMethyl3-bromobutanoatemethyl 3-bromo-butyrateMethyl 3-bromobutanoate #SCHEMBL2895728AKOS006273207AS-50313SY007462
Database identifiers
- CAS
21249-59-2- PubChem CID
- 89470
- DTXSID
DTXSID30885165- EC Number
- 244-294-0
- Nikkaji
- J226.175H
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 82.5
Physicochemical properties
- Boiling point
- 71 °C · 71 °C(Press: 15 Torr)
- Density
- 1.3858 g/cm3 · 1.3858 g/cm3(Temp: 25 °C)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- EPA Substance Registry System
- 3 · Methyl 3-bromobutyrate (21249-59-2)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 501 · P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3-bromo-, methyl ester: INACTIVE
Suppliers31 total
三门峡奥科化工有限公司0398-3711988 13525866741 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
苏州诺欧曼生物科技有限公司15026866316 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
郑州艾克姆化工有限公司0371-63315541 13323832564 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
北京偶合科技有限公司13552068683 13522913783 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Henan Allgreen Chemical Co.,LTD+86-37155567971 +86-13633837469 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
CD Chemical Group Limited+86-13651442114 · [email protected]
武汉拉那白医药化工有限公司027-81819291; 15307151931 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
2 records
Compound notes
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