2-amino-5-chlorobenzaldehyde - CAS 20028-53-9

Name: 2-amino-5-chlorobenzaldehyde
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB015460
Product Name:	2-amino-5-chlorobenzaldehyde
CAS:	20028-53-9
Synonyms:	2-amino-5-chlorobenzaldehyde; 2-amino-5-chlorobenzaldehyde

Technical Data

IUPAC Name:	2-amino-5-chlorobenzaldehyde
Description:	2-amino-5-chlorobenzaldehyde (CAS# 20028-53-9) is an intermediate used in the synthesis of 6-Chloro-2-(6-methyl-3-pyridinyl)-3-[4-(methylsulfonyl)phenyl]-1,8-naphthyridine (C381440), which is an impurity of Etoricoxib (E934100), a specific inhibitor of COX-2.
Molecular Weight:	155.58
Molecular Formula:	C7H6ClNO
Canonical SMILES:	C1=CC(=C(C=C1Cl)C=O)N
InChI:	InChI=1S/C7H6ClNO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H,9H2
InChI Key:	KUIFMGITZFDQMP-UHFFFAOYSA-N
Boiling Point:	288.1 °C at 760 mmHg
Melting Point:	71-73 °C
Purity:	99 %
Density:	1.348 g/cm³
MDL:	MFCD02093936
LogP:	2.31590

GHS Hazard Statement:	H315 (66.67%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (66.67%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (33.33%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	129
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.0137915
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	155.0137915
Rotatable Bond Count:	1
Topological Polar Surface Area:	43.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3