Heptyl isocyanate - CAS 4747-81-3

Catalog:	BB026312
Product Name:	Heptyl isocyanate
CAS:	4747-81-3
Synonyms:	1-isocyanatoheptane

Technical Data

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Computed Properties

IUPAC Name:	1-isocyanatoheptane
Description:	Heptyl isocyanate (CAS# 4747-81-3 ) is a useful research chemical.
Molecular Weight:	141.21
Molecular Formula:	C8H15NO
Canonical SMILES:	CCCCCCCN=C=O
InChI:	InChI=1S/C8H15NO/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3
InChI Key:	RFXBSYPBSRSQDU-UHFFFAOYSA-N
Boiling Point:	164.7 ℃ at 760 mmHg
Density:	0.87 g/cm³
Appearance:	Colorless or pale yellow liquid
MDL:	MFCD00144892
LogP:	2.29260

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GHS Hazard Statement:	H302 (97.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	106
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.115364102
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	141.115364102
Rotatable Bond Count:	6
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9