Methyl 4-bromobutyrate

HCID 107604
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Basic information

CAS
4897-84-1
Standard SMILES
COC(=O)CCCBr
InChIKey
QAWFLJGZSZIZHO-UHFFFAOYSA-N
Molecular formula
C5H9BrO2
Average molar mass
181.03 g/mol
Monoisotopic mass
179.97859

Names & identifiers

Preferred name
Methyl 4-bromobutyrate
IUPAC
methyl 4-bromobutanoate
English name
Methyl 4-bromobutyrate
Molecular formula
C5H9BrO2
Molecular weight
181.03

Names & synonyms

Methyl 4-bromobutyrate4897-84-1EINECS 225-523-3DTXSID50197651RefChem:816295DTXCID10120142225-523-3methyl 4-bromobutanoateBr-C3-methyl ester4-Bromobutyric Acid Methyl EsterMETHYL-4-BROMOBUTYRATEMFCD00041482
Show more names
Br(CH2)3C(O)OCH34-broMo butyrate4-bromopentanoateMethyl 4-broMobutyraMethl 4-broMobutyrateMETHYL 4-BROMO-N-BUTYRATEM**Methyl 4-bromobutyrate
Butanoic acid, 4-bromo-, methyl ester4-bromo-butyric acid methyl ester4-bromobutanoic acid methyl esterButyric acid, 4-bromo-, methyl esterMethyl gamma-bromobutyrate5RA3LF2EYNSCHEMBL260980orb1690499

Database identifiers

CAS
4897-84-1
PubChem CID
107604
DTXSID
DTXSID50197651
UNII
5RA3LF2EYN
EC Number
225-523-3
Nikkaji
J26.261G

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
8

Physicochemical properties

Melting point
175 · 175-190 °C
Boiling point
186 · 186-187 °C
Density
1.434 · 1.434
refractive index
1.462 · 1.4620
Flash point
186 · 186-187°C
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 10 reports by companies from 6 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. 4 (10%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (30%)

Safety data

hs_code
29156000
risk_code
36/37/38-22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn
safety_code
37/39-26-24/25

Chemistry & industry

Applications

UsesBr-C3-methyl ester is a Alkyl/ether-based PROTAC linker that can be used in the synthesis of PROTAC PD-1/PD-L1 degrader-1 (HY-131183)[1].

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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

Related reactions

155 records
New reaction record

Compound notes

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