2-Bromoethyl isocyanate - CAS 42865-19-0

Catalog:	BB025259
Product Name:	2-Bromoethyl isocyanate
CAS:	42865-19-0
Synonyms:	1-bromo-2-isocyanatoethane

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-bromo-2-isocyanatoethane
Description:	2-Bromoethyl isocyanate (CAS# 42865-19-0 ) is a useful research chemical.
Molecular Weight:	149.97
Molecular Formula:	C3H4BrNO
Canonical SMILES:	C(CBr)N=C=O
InChI:	InChI=1S/C3H4BrNO/c4-1-2-5-3-6/h1-2H2
InChI Key:	JLHTVZLEHOQZBM-UHFFFAOYSA-N
Boiling Point:	158 ℃ (lit.)
Purity:	95 %
Density:	1.66 g/mL at 25 ℃(lit.)
Appearance:	Colorless to yellow liquid
MDL:	MFCD00191847
LogP:	0.71710

Publication Number	Title	Priority Date
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Related Functional Groups

Nitrogen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[13021-14-2]
2,4,6-Trimethyl-N-methylaniline
[2241982-86-3]
3-(Phenyl-2-D)propanenitrile-2,2-D2

GHS Hazard Statement:	H302 (100%): 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, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	67.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	148.94763
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	148.94763
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8