2-Chloro-9H-purine - CAS 1681-15-8

Catalog:	BB046654
Product Name:	2-Chloro-9H-purine
CAS:	1681-15-8
Synonyms:	2-Chloropurine; 9H-purine, 2-chloro-; 2-chloro-1H-purine; NSC17111; Chloropurine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-chloro-7H-purine
Description:	2-Chloro-9H-purine (CAS# 1681-15-8 ) is a useful research chemical.
Molecular Weight:	154.56
Molecular Formula:	C5H3ClN4
Canonical SMILES:	C1=C2C(=NC(=N1)Cl)N=CN2
InChI:	InChI=1S/C5H3ClN4/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H,7,8,9,10)
InChI Key:	JBMBVWROWJGFMG-UHFFFAOYSA-N
Boiling Point:	287.9±23.0 °C (Predicted)
Melting Point:	231-234 °C
Purity:	> 95 %
Density:	1.84±0.1 g/cm³ (Predicted)
MDL:	MFCD00137826

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Related Functional Groups

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Purines

[75737-39-2]
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8-Ethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
[19530-88-2]
2-amino-7-ethyl-3H-purin-6-one
[20535-83-5]
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[93703-24-3]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	131
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.0046238
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	154.0046238
Rotatable Bond Count:	0
Topological Polar Surface Area:	54.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1