4-Chloro-α-cyanocinnamic acid - CAS 69727-07-7

Catalog:	BB033947
Product Name:	4-Chloro-α-cyanocinnamic acid
CAS:	69727-07-7
Synonyms:	(Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid

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Computed Properties

IUPAC Name:	(Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
Description:	4-Chloro-α-cyanocinnamic acid (CAS# 69727-07-7 ) is a useful research chemical.
Molecular Weight:	207.61
Molecular Formula:	C10H6ClNO2
Canonical SMILES:	C1=CC(=CC=C1C=C(C#N)C(=O)O)Cl
InChI:	InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5-
InChI Key:	MXCRRKYUQNHWLJ-YVMONPNESA-N
Boiling Point:	377 °C at 760 mmHg
Density:	1.415 g/cm³
LogP:	2.33158

Publication Number	Title	Priority Date
WO-2021123229-A1	Synthesis of lactone derivatives and their use in the modification of proteins	20191220

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501
Signal Word:	Danger

Complexity:	295
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	207.0087061
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	207.0087061
Rotatable Bond Count:	2
Topological Polar Surface Area:	61.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4