(E)-3-Bromo-4-hydroxycinnamic Acid - CAS 67808-77-9

Catalog:	BB070739
Product Name:	(E)-3-Bromo-4-hydroxycinnamic Acid
CAS:	67808-77-9
Synonyms:	3-BROMO-4-HYDROXYCINNAMIC ACID; (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid; 2-Propenoic acid, 3-(3-bromo-4-hydroxyphenyl)-; (E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid

Technical Data

IUPAC Name:	(E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
Description:	(E)-3-Bromo-4-hydroxycinnamic Acid was used as a substrate in a multienzyme one-pot cascade.
Molecular Weight:	243.06
Molecular Formula:	C9H7BrO3
Canonical SMILES:	C1=CC(=C(C=C1C=CC(=O)O)Br)O
InChI:	InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
InChI Key:	HOZXBZABAJSGDX-DUXPYHPUSA-N
Melting Point:	187 - 190°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Light Yellow Solid
Storage:	-20°C, Inert atmosphere
References:	Payer, S. E., et al. Org. Lett., 20, 5139 (2018).

Complexity:	215
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	241.95786
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	241.95786
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2