3-Chloro-4-ethylaniline - CAS 50775-72-9

Catalog:	BB062427
Product Name:	3-Chloro-4-ethylaniline
CAS:	50775-72-9
Synonyms:	3-chloro-4-ethylaniline; 3-Chloro-4-ethylbenzenamine; Benzenamine, 3-chloro-4-ethyl-

Technical Data

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Computed Properties

IUPAC Name:	3-chloro-4-ethylaniline
Description:	3-Chloro-4-ethylaniline can be used for antitumor activity.
Molecular Weight:	155.62
Molecular Formula:	C8H10NCl
Canonical SMILES:	CCC1=C(C=C(C=C1)N)Cl
InChI:	InChI=1S/C8H10ClN/c1-2-6-3-4-7(10)5-8(6)9/h3-5H,2,10H2,1H3
InChI Key:	LBGGMEGRRIBANG-UHFFFAOYSA-N
References:	Menta, E., et.al. WIPO WO2000053581 A2, (2000).

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EP-1173420-A2	Heterocyclic compounds having antitumor activity	19990305

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.050177
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	155.050177
Rotatable Bond Count:	1
Topological Polar Surface Area:	26Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7