Diphenylmethyl isocyanate

CAT: 0127-OR1002935-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1002935-01Size:100 mg

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CAS Number

3066-44-2

MDL Number

MFCD01863694

Purity

95%

Smiles

C1ccc(cc1)C(c2ccccc2)N=C=O

Chemical Information

(Isocyanatomethylene)dibenzene

CAS Number	3066-44-2
PubChem CID	4250935
IUPAC Name	[isocyanato(phenyl)methyl]benzene
Molecular Formula	C14H11NO
Molecular Weight	209.24
XLogP	4.4
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	227

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)N=C=O

InChI

InChI=1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H

InChIKey

BWLKKFSDKDJGDZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3066-44-2

CID: 4250935

Formula: C14H11NO

MW: 209.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	209.24
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	209.084063974
Monoisotopic Mass	209.084063974
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	227
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
OR905550-01	Diphenylmethyl isocyanide
OR1044013-01	Cyclohexanemethyl isocyanate
OR1023381-01	Allyl Isocyanate
OR1075226-01	Chlorosulfonyl isocyanate
OR11236-01	Phenylethyl isocyanate
OR1027418-01	Pentyl Isocyanate
OR450131-01	Cyclopropanecarbonyl isocyanate
OR30456-01	Benzyl isocyanate
OR912716	Benzoyl isocyanate
OR72519-01	Triallyl isocyanate

Catalog	Name
sc-234788	Diphenylmethyl isocyanate
sc-337684	Diphenylmethyl Thioacetamide
FC166324-01	Cyclopropyl isocyanate
FB09450-01	Benzoyl isocyanate
558097	Phenyl isocyanate
468233-01	Trimethylsilyl isocyanate
468058-01	Trichloroacetyl Isocyanate
452527-01	Isobutyl Isocyanate
448558-01	Ethoxycarbonyl Isocyanate
JH688587	TETRADECYL ISOCYANATE