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Phenyl isothiocyanate

Phenyl isothiocyanate structure

CAS No:
103-72-0
Formula:
C7H5NS
Chemical Name:
Phenyl isothiocyanate
Synonyms:
Benzene,isothiocyanato-;Isothiocyanic acid,phenyl ester;Isothiocyanatobenzene;Phenyl isothiocyanate;Phenyl mustard oil;Thiocarbanil;Phenyl thioisocyanate;Benzene isothiocyanate;NSC 5583;2124236-45-7
Categories:
Chemical Reagents > Organic Reagents

Description

Phenyl isothiocyanate is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.

Phenyl isothiocyanate Basic Attributes

Molecular Weight：

135.19

Exact Mass：

135.19

BRN：

471392

EC Number：

203-138-1

UNII：

0D58F84LSU

NSC Number：

5583

DSSTox ID：

DTXSID0021129

HScode：

2930909090

Characteristics

PSA：

44.4

XLogP3：

3.24

Appearance：

Clear pale yellow to yellow liquid

Density：

1.13 g/cm³

Melting Point：

-21 °C

Boiling Point：

221 °C

Flash Point：

190 °F

Refractive Index：

1.571

Water Solubility：

soluble in alcohol, and ether. Insoluble in water.

Storage Conditions：

2-8°C

Vapor Pressure：

0.163mmHg at 25°C

Toxicity：

Peritoneal-rat LDL0: 150 mg/kg; oral-mouse LD50: 87 mg/kg

Flammability characteristics：

Open flame is flammable; high thermal decomposition; cyanide and sulfur oxide gas is emitted in case of acid

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

UN 1993 3/PG 2

wgk germany：

hazard class code：

25-34-42/43-51/53-67-65-50/53-36/37/38-22-11-38-63-23/24/25-36/38

safety instructions：

9-16-29-33-60-61-62-36-26-23-45-36/37/39-38-28A-36/37

RTECS Number：

NX9275000

Marks：

T,N,Xn,F

Storage features：

The warehouse is ventilated at low temperature and dry; stored separately from oxidants, acids and food additives

Stability/Shelf Life：

Stable. Combustible. Incompatible with strong oxidizing agents, strong acids.

Precautionary statement(s)：

P261-P280-P301 + P310-P305 + P351 + P338-P310

Hazard Statements：

H301-H314-H317-H334

GHS Classification：

|Danger|H301 (84.13%): Toxic if swallowed [Danger Acute toxicity, oral]|P201, P202, P260, P261, P264, P270, P272, P273, P280, P281, P285, P301+P310, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P308+P313, P310, P321, P330, P333+P313, P342+P311, P363, P391, P405, and P501|Aggregated GHS information provided by 209 companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

highly toxic

Drug Information

MeSH Entry Terms：

phenyl isothiocyanate

Phenyl isothiocyanate Use and Manufacturing

Methods of Manufacturing

From the reaction of diphenylthiourea and hydrochloric acid. Diphenylthiourea was added to hydrochloric acid and heated to dissolve, and the generated phenyl isothiocyanate was distilled off. To the distilled oil, an equal volume of water was added to wash, the water layer was separated, and then washed with dilute alkaline solution. After washing with a large amount of water, it is dried with anhydrous calcium chloride and collected at 120-121°C (4.66kPa), which is the finished product.

Uses

Derivatizing agent for primary, secondary amines.In sequencing of peptides by Edman degradation.In amino acid analyses by HPLC (Pico-Tag).

Manufacturing Info：

Benzene, isothiocyanato-: ACTIVE

Computed Properties

Molecular Weight:135.19
XLogP3:3.3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:135.01427034
Monoisotopic Mass:135.01427034
Topological Polar Surface Area:44.4
Heavy Atom Count:9
Complexity:121
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Calcium chloride

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CAS No.: 103-72-0

Grade: Industrial Grade

Content: 99%

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