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2-Biphenylisocyanate

CAT: 0572-TRC-B397913-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B397913-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17337-13-2
Hazard Statement
No Data Available
Smiles
O=C=Nc1ccccc1c2ccccc2
Molecular Formula
C13H9NO
Molecular Weight
195.21
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1-Isocyanato-2-phenylbenzene
CAS Number17337-13-2
PubChem CID222280
IUPAC Name1-isocyanato-2-phenylbenzene
Molecular FormulaC13H9NO
Molecular Weight195.22
XLogP4.3
Topological Polar Surface Area29.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity239
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2N=C=O
InChI
InChI=1S/C13H9NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H
InChIKey
IHHUGFJSEJSCGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Isocyanato-2-phenylbenzene
CAS: 17337-13-2
CID: 222280
Formula: C13H9NO
MW: 195.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.22
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass195.068413911
Monoisotopic Mass195.068413911
Topological Polar Surface Area29.4 Ų
Heavy Atom Count15
Formal Charge0
Complexity239
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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