2-Chloroethyl isocyanate

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CAS Number

1943-83-5

MDL Number

MFCD00002043

Smiles

C (CCl) N=C=O

Molecular Formula

C3H4ClNO

Molecular Weight

105.52 g/mol

Controlled

Chemical Information

2-Chloroethyl isocyanate

breakdown product of carmustine; inhibits repair of damaged DNA; structure

CAS Number	1943-83-5
PubChem CID	16035
IUPAC Name	1-chloro-2-isocyanatoethane
Molecular Formula	C3H4ClNO
Molecular Weight	105.52
XLogP	1.6
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	6
Formal Charge	0
Complexity	67

SMILES

C(CCl)N=C=O

InChI

InChI=1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2

InChIKey

BCMYXYHEMGPZJN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1943-83-5

CID: 16035

Formula: C3H4ClNO

MW: 105.52

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	105.52
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	104.9981414
Monoisotopic Mass	104.9981414
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	67.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CAA24354	2-Naphthyl isocyanate
FT01740-01	2-Toluenesulfonyl isocyanate
EAA46120-01	2,2-Dimethylpropanecarbonyl isocyanate
FT00298-01	2,2,2, -Trichloroacetyl isocyanate
PDA78136-01	Propane-2-sulfonyl isocyanate
PBA92037-01	2,6-Dichlorophenyl Isocyanate
PCA90233-01	Thiophene-2-sulfonyl isocyanate
FD02202-01	2,3-Dichlorophenyl isocyanate
AAA93955-01	2-Chloroethyl Benzoate
AAA54258	2-Chloroethyl Acetate

Catalog	Name
417175-01	2-Chloroethyl isocyanate
C12390	2-Chloroethyl isocyanate 95%
418961-01	2-Nitrophenyl Isocyanate
284994-01	2-Nitrophenyl isocyanate
267322-01	2-Chlorophenyl isocyanate
614-68-6	2-Methylphenyl isocyanate
sc-254230	2-Ethoxybenzyl isocyanate
sc-230204	2-Chlorobenzyl isocyanate
sc-230445	2-Isopropylphenyl isocyanate
sc-230076	2-Bromoethyl isocyanate