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Benzoyl isocyanate

Benzoyl isocyanate structure

CAS No:
4461-33-0
Formula:
C8H5NO2
Chemical Name:
Benzoyl isocyanate
Synonyms:
Benzoyl isocyanate;Benzoic acid,anhydride with isocyanic acid;Benzoic acid,anhydride with HNCO;Isocyanic acid,anhydride with benzoic acid;NSC 246191
Categories:
Chemical Reagents > Organic Reagents

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Description

clear colourless liquid

Benzoyl isocyanate Basic Attributes

Molecular Weight：

147.13

Exact Mass：

147.13

BRN：

878595

EC Number：

224-717-5

UNII：

RW47ZKR2X7

NSC Number：

246191

DSSTox ID：

DTXSID90196249

HScode：

2929109000

Characteristics

PSA：

46.5

XLogP3：

1.16260

Appearance：

Clear to hazy colorlessor white Solid

Density：

1.11 g/cm3

Melting Point：

25.9°C

Boiling Point：

82-84 °C @ Press: 10 Torr

Flash Point：

162 °F

Refractive Index：

1.5514

Storage Conditions：

-20°C

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

UN 2206 6.1/PG 3

wgk germany：

hazard class code：

20/21/22-36/37/38

safety instructions：

26-27-28-36/37/39

Marks：

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302 + H312 + H332-H315-H319-H335

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 42 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:147.13
XLogP3:2.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:147.032028402
Monoisotopic Mass:147.032028402
Topological Polar Surface Area:46.5
Heavy Atom Count:11
Complexity:188
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Oxalyl chloride

Benzoyl chloride