4-(4-Bromo-1-butyn-1-yl)-α,α-dimethyl-benzeneacetic Acid Methyl Ester - CAS 1159977-16-8

Name: 4-(4-Bromo-1-butyn-1-yl)-α,α-dimethyl-benzeneacetic Acid Methyl Ester
Brand: BOC Sciences
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Catalog:	BB072289
Product Name:	4-(4-Bromo-1-butyn-1-yl)-α,α-dimethyl-benzeneacetic Acid Methyl Ester
CAS:	1159977-16-8
Synonyms:	4-(4-Bromo-1-butyn-1-yl)-alpha,alpha-dimethyl-benzeneacetic Acid Methyl Ester; methyl 2-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropanoate; Methyl 2-(4-(4-bromobut-1-yn-1-yl)phenyl)-2-methylpropanoate; Methyl 2-[4-(4-bromobut-1-yn-1-yl)phenyl]-2-methylpropanoate; 4-(4-Bromo-1-butyn-1-yl)-\|A,\|A-dimethyl-benzeneacetic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 2-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropanoate
Molecular Weight:	309.2
Molecular Formula:	C15H17BrO2
Canonical SMILES:	CC(C)(C1=CC=C(C=C1)C#CCCBr)C(=O)OC
InChI:	InChI=1S/C15H17BrO2/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10H,5,11H2,1-3H3
InChI Key:	ONDDMJMNTYUTOP-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Orange Oil
Storage:	4°C

Complexity:	340
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	308.04119
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	308.04119
Rotatable Bond Count:	5
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1