4-Nitrobenzyl cyanide

CAT: 0926-FN70469-01Size: 0.25 kgDry Ice: NoHazardous: No

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CAT#:0926-FN70469-01Size:0.25 kg

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CAS Number

555-21-5

Synonyms

4-Nitrophenylacetonitrile;2- (4-Nitrophenyl) acetonitrile

MDL Number

MFCD00007372

Smiles

C1=CC (=CC=C1CC#N) [N+] (=O) [O-]

Molecular Formula

C8H6N2O2

Molecular Weight

162.15 g/mol

Controlled

Chemical Information

p-Nitrophenylacetonitrile

CAS Number	555-21-5
PubChem CID	68386
IUPAC Name	2-(4-nitrophenyl)acetonitrile
Molecular Formula	C8H6N2O2
Molecular Weight	162.15
XLogP	1.4
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	205

SMILES

C1=CC(=CC=C1CC#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2/c9-6-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey

PXNJGLAVKOXITN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 555-21-5

CID: 68386

Formula: C8H6N2O2

MW: 162.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.15
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	162.042927438
Monoisotopic Mass	162.042927438
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	205
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
FN38852-01	4-Nitrobenzyl bromide
FN14777-01	4-Nitrobenzyl alcohol
FN37241	4-Nitrobenzyl chloride
FB55009-01	4-Benzyloxybenzyl cyanide
FC38222-01	4-Chlorobenzyl cyanide
SKB57909	N- (4-Nitrobenzyl) cyclopropanamine
FD21660	2,4-Dichlorobenzoyl cyanide
FC131489-01	4- (4-Chloro-3-nitrobenzyl) pyridine
FF83196-01	4- (3-Fluoro-4-Nitrobenzyl) Morpholine
NN09411-01	S- (4-Nitrobenzyl) -6-thioguanosine

Catalog	Name
N07520-01	P-Nitrobenzyl Cyanide
284063-01	4-Methylbenzoyl cyanide
sc-238906	4-Methylbenzyl cyanide
269381-01	4-Chlorobenzyl cyanide
263176-01	4-Bromobenzyl cyanide
BUP18937	4-Hydroxybenzyl cyanide
sc-232791A	4-Isocyanatobenzyl cyanide
PC905326	4-Fluorobenzoyl cyanide
GTR19251711-01	4-Methoxybenzyl cyanide
abx183625-01	4-Methylbenzenesulfonyl cyanide