4-[Bis-(2-chloroethyl)amino]benzaldehyde - CAS 1208-03-3

Name: 4-[Bis-(2-chloroethyl)amino]benzaldehyde
Brand: BOC Sciences
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Catalog:	BB004980
Product Name:	4-[Bis-(2-chloroethyl)amino]benzaldehyde
CAS:	1208-03-3
Synonyms:	4-[bis(2-chloroethyl)amino]benzaldehyde

Technical Data

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Computed Properties

IUPAC Name:	4-[bis(2-chloroethyl)amino]benzaldehyde
Description:	4-[Bis-(2-chloroethyl)amino]benzaldehyde (CAS# 1208-03-3) is a useful research chemical.
Molecular Weight:	246.13
Molecular Formula:	C11H13Cl2NO
Canonical SMILES:	C1=CC(=CC=C1C=O)N(CCCl)CCCl
InChI:	InChI=1S/C11H13Cl2NO/c12-5-7-14(8-6-13)11-3-1-10(9-15)2-4-11/h1-4,9H,5-8H2
InChI Key:	PXUFHXLGUJLBMI-UHFFFAOYSA-N
Boiling Point:	384.8 °C at 760 mmHg
Melting Point:	86-90 °C
Purity:	95 %
Density:	1.263 g/cm³
Appearance:	Yellow powder
MDL:	MFCD00014132
LogP:	2.78310

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Related Functional Groups

Carbonyl Compounds

[87-88-7]C6H2Cl2O4
Chloranilic acid
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[253429-30-0]C12H16BrFO3
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene
[865774-78-3]C16H21F2NO2
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[59855-96-8]C6H7NO3S
2-(Methoxymethyl)thiazole-5-carboxylic Acid

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P264, P270, P280, P301+P310, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-112940046-A	Tribipyridyl iron/ruthenium complex containing nitrogen mustard, and synthesis method and application thereof	20210209
CN-112940046-B	Tribipyridyl iron/ruthenium complex containing nitrogen mustard, and synthesis method and application thereof	20210209
CN-112961103-A	Triterpyridine ligand containing nitrogen mustard and preparation method and application thereof	20210209
CN-112961103-B	Triterpyridine ligand containing nitrogen mustard and preparation method and application thereof	20210209
US-2020392119-A1	Novel chalcone-based chemotherapeutic compound for triple negative breast cancer	20190613

PMID	Publication Date	Title	Journal
33617879	20210101	Selective targeting of the inactive state of hematopoietic cell kinase (Hck) with a stable curcumin derivative	The Journal of biological chemistry
21522635	20101215	2-[3-((Z)-2-{4-[Bis(2-chloro-eth-yl)amino]-phen-yl}ethen-yl)-5,5-dimethyl-cyclo-hex-2-en-1-yl-idene]propane-dinitrile	Acta crystallographica. Section E, Structure reports online

Complexity:	175
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	245.0374194
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	245.0374194
Rotatable Bond Count:	6
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4