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2,6-Dichlorocinnamic Acid, predominantly trans

2,6-Dichlorocinnamic Acid, predominantly trans - CAS 5345-89-1

Catalog:	BB028229
Product Name:	2,6-Dichlorocinnamic Acid, predominantly trans
CAS:	5345-89-1
Synonyms:	(E)-3-(2,6-dichlorophenyl)-2-propenoic acid; (E)-3-(2,6-dichlorophenyl)prop-2-enoic acid

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Computed Properties

IUPAC Name:	(E)-3-(2,6-dichlorophenyl)prop-2-enoic acid
Description:	2,6-Dichlorocinnamic Acid, predominantly trans (CAS# 5345-89-1) is a useful research chemical.
Molecular Weight:	217.05
Molecular Formula:	C9H6Cl2O2
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)C=CC(=O)O)Cl
InChI:	InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+
InChI Key:	OIPVGRCXMFBNAN-SNAWJCMRSA-N
Boiling Point:	420.2 °C at 760 mmHg
Density:	1.255 g/cm³
LogP:	3.09120

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Carbonyl Compounds

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[70199-62-1]
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[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid

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GHS Hazard Statement:	H301 (86.36%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	206
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	215.9744848
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	215.9744848
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1