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Benzoyl isothiocyanate

Benzoyl isothiocyanate structure

CAS No:
532-55-8
Formula:
C8H5NOS
Chemical Name:
Benzoyl isothiocyanate
Synonyms:
Benzoyl isothiocyanate;Benzoic acid,anhydride with isothiocyanic acid;Isothiocyanic acid,anhydride with benzoic acid;Benzoylthiocarbimide;N-Benzoyl isothiocyanate;NSC 29259;1616101-03-1
Categories:
Chemical Reagents > Organic Reagents

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Description

CLEAR YELLOW TO ORANGE-BROWN LIQUID

Benzoyl isothiocyanate Basic Attributes

Molecular Weight：

163.2

Exact Mass：

163.20

BRN：

606716

EC Number：

208-540-0

UNII：

U8J7Q32B86

NSC Number：

29259

DSSTox ID：

DTXSID00201257

HScode：

29309070

Characteristics

PSA：

61.5

XLogP3：

2.80

Appearance：

Clear yellow to orange-brown Liquid

Density：

1.1±0.1 g/cm3

Melting Point：

<25 °C

Boiling Point：

135 °C

Flash Point：

>230 °F

Refractive Index：

1.586

Water Solubility：

H2O: almost insoluble

Storage Conditions：

Keep Cold

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

UN 2810 6.1/PG 3

wgk germany：

hazard class code：

25-32-36-43-42/43-36/37/38-20/21/22

safety instructions：

26-36/37-45-36/37/39

Marks：

T,Xi

Hazard note：

Lachrymatory/Moisture Sensitive

Precautionary statement(s)：

P280-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H317-H318

GHS Classification：

|Danger|H301 (87.23%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P330, P333+P313, P363, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Benzoyl isothiocyanate Use and Manufacturing

Used in the synthesis of pesticides, medicines, dyes, etc.

Computed Properties

Molecular Weight:163.20
XLogP3:3.2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:163.00918496
Monoisotopic Mass:163.00918496
Topological Polar Surface Area:61.5
Heavy Atom Count:11
Complexity:190
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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