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Isocyanobenzene

CAT: 0572-TRC-I809010-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-I809010-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
931-54-4
Synonyms
Phenyl isocyanide; Benzoisonitrile; Phenyl isonitrile
Hazard Statement
Toxic if swallowed; UN number: UN3439; Packing Group: III
Smiles
[N+]C1=CC=CC=C1.C#[C-]
Molecular Formula
C7H5N
Molecular Weight
103.12
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Isocyanobenzene

Phenyl isocyanide is an isocyanide.

CAS Number931-54-4
PubChem CID13606
IUPAC Nameisocyanobenzene
Molecular FormulaC7H5N
Molecular Weight103.12
XLogP1.6
Topological Polar Surface Area4.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity103
SMILES
[C-]#[N+]C1=CC=CC=C1
InChI
InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
InChIKey
RCIBIGQXGCBBCT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isocyanobenzene
CAS: 931-54-4
CID: 13606
Formula: C7H5N
MW: 103.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight103.12
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass103.042199164
Monoisotopic Mass103.042199164
Topological Polar Surface Area4.4 Ų
Heavy Atom Count8
Formal Charge0
Complexity103
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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CatalogName
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OR1027916-011-Bromo-4-Isocyanobenzene
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BAA88581-011-Chloro-4-isocyanobenzene
DEC56225-011- (Benzyloxy) -3-isocyanobenzene
OR87624-011- (Benzyloxy) -2-isocyanobenzene
PC9010534-Chloro-2-fluoro-1-isocyanobenzene
BAA93084-011,2-Dichloro-4-isocyanobenzene
OR1093057-011- (1,1-Dimethylethyl) -4-isocyanobenzene

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