Benzyl isothiocyanate 97%

CAT: 0286-B07940-01Size: 5 gDry Ice: NoHazardous: Yes

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CAT#:0286-B07940-01Size:5 g

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CAS Number

622-78-6

Synonyms

Benzyl mustard oil; Isothiocyanotaomethylbenzene; Isothiocyanic acid benzyl ester

UN Code

UN3334

Pictogram

07 - Irritant; 08 - Health Hazard

UDF Signal Word

Danger

MDL Number

MFCD00004819

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; H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled; H335 May cause respiratory irritation.

DOT Name

Aviation Regulated Liquid, N.O.S.

DOT Classification

Class 9

Precautions

P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P264 Wash skin thoroughly after handling; P270 Do not eat, drink, or smoke when using this product; 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

Benzyl Isothiocyanate

Benzyl isothiocyanate is a member of benzenes and an isothiocyanate. It has a role as an antibacterial drug.

CAS Number	622-78-6
PubChem CID	2346
IUPAC Name	isothiocyanatomethylbenzene
Molecular Formula	C8H7NS
Molecular Weight	149.21
XLogP	3.2
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	132

SMILES

C1=CC=C(C=C1)CN=C=S

InChI

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

MDKCFLQDBWCQCV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 622-78-6

CID: 2346

Formula: C8H7NS

MW: 149.21

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	149.21
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	149.02992040
Monoisotopic Mass	149.02992040
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	132
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

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Benzyl isothiocyanate 97%

Chemical Information

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