P-Nitrobenzyl thiocyanate

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CAS Number

13287-49-5

Pictogram

07 - Irritant

UDF Signal Word

Warning

MDL Number

MFCD00024784

Hazard Statement

H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.

DOT Name

Not D.O.T.-Regulated

Precautions

P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

p-Nitrobenzyl thiocyanate

CAS Number	13287-49-5
PubChem CID	83306
IUPAC Name	(4-nitrophenyl)methyl thiocyanate
Molecular Formula	C8H6N2O2S
Molecular Weight	194.21
XLogP	2.6
Topological Polar Surface Area	94.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	222

SMILES

C1=CC(=CC=C1CSC#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O2S/c9-6-13-5-7-1-3-8(4-2-7)10(11)12/h1-4H,5H2

InChIKey

NUMYTLIHYKESKM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13287-49-5

CID: 83306

Formula: C8H6N2O2S

MW: 194.21

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	194.21
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	194.01499861
Monoisotopic Mass	194.01499861
Topological Polar Surface Area	94.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222
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

Related Products

Catalog	Name
N07520-01	P-Nitrobenzyl Cyanide
N07550	P-Nitrobenzyl iodide
N07430	P-Nitrobenzyl Alcohol 98%
N07500-01	P-Nitrobenzyl chloride 98%
N07470-01	P-Nitrobenzyl bromide 99%
N07580-01	4- (p-Nitrobenzyl) pyridine 98%
N07578	2- (p-Nitrobenzyl) pyridine 95%
L02300-01	Lead thiocyanate
P23995-01	Potassium thiocyanate
L04550-01	Lithium thiocyanate

Alternative Products

Catalog	Name
LC-10502.1	Ammonium thiocyanate p.A.
OR1022330	P- (Methylthio) benzyl thiocyanate
284990-01	P-Nitrobenzyl chloroformate
E1248-25mg	P-Nitrobenzyl mesylate
TMB40969-01	Ethyl p-nitrobenzyl carbonate
004235	Bis (p-nitrobenzyl) Phosphorochloridate
TRC-B504070-250MG	Bis(p-nitrobenzyl) Phosphate
TRC-T886060-500MG	Tris(p-nitrobenzyl) Phosphate
MBS5822886	S-(p-Nitrobenzyl)glutathione
OR1005822	Meropenem p-nitrobenzyl diester

P-Nitrobenzyl thiocyanate

Chemical Information

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