Methyl 4-bromocrotonate - CAS 1117-71-1

Name: Methyl 4-bromocrotonate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	methyl (E)-4-bromobut-2-enoate
Description:	Methyl 4-bromocrotonate (CAS# 1117-71-1) is a useful synthetic intermediate. It was used in the synthesis of irreversible inhibitors of EGFR and HER-2 tyrosine kinases with enhanced antitumor activities.
Molecular Weight:	179.01
Molecular Formula:	C5H7BrO2
Canonical SMILES:	COC(=O)C=CCBr
InChI:	InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChI Key:	RWIKCBHOVNDESJ-NSCUHMNNSA-N
Boiling Point:	83-85 °C (13 mmHg)
Purity:	95 % (min. 90 % trans)
Density:	1.522 g/cm³
Appearance:	Colorless to yellow liquid
Storage:	2-8 °C
MDL:	MFCD00000246
LogP:	1.11050

GHS Hazard Statement:	H314 (15.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

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WO-2021207291-A1	Compounds and uses thereof	20200406
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Complexity:	98.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	177.96294
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	177.96294
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1