2-Methylbutyryl chloride - CAS 57526-28-0

Name: 2-Methylbutyryl chloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-methylbutanoyl chloride
Description:	2-Methylbutyryl Chloridei a common chemical reagent used in the synthesis of potent and selective carboxylsterase inhibitors. Also used in the preparation of antimicrotubule agents, for the treatment of cancers.
Molecular Weight:	120.58
Molecular Formula:	C5H9ClO
Canonical SMILES:	CCC(C)C(=O)Cl
InChI:	InChI=1S/C5H9ClO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3
InChI Key:	XRPVXVRWIDOORM-UHFFFAOYSA-N
Boiling Point:	116-118 °C
Purity:	95 %
Density:	0.98 g/cm³
Appearance:	Clear colorless to light yellow liquid
Storage:	Refrigerator (+4 °C) + Flammables area
MDL:	MFCD00041726
LogP:	1.79790

GHS Hazard Statement:	H225 (31.58%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P333+P313, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113087713-A	Benzodiazepine derivatives, and preparation method and use thereof	20210329
EP-3901125-A1	Processes for preparing 2-isopropenyl-5-methyl-4-hexenoic acid, 2-isopropenyl-5-methyl-4-hexen-1-ol, and a carboxylate ester thereof	20200421
US-2021323902-A1	Processes for preparing 2-isopropenyl-5-methyl-4-hexenoic acid, 2-isopropenyl-5-methyl-4-hexen-1-ol, and a carboxylate ester thereof	20200421
CN-110963951-A	Green synthesis method of simvastatin side chain	20191224
WO-2021123506-A1	Stabile conjugate	20191218

Complexity:	70.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.0341926
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	120.0341926
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2