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Benzyl isocyanate

Benzyl isocyanate structure

CAS No:
3173-56-6
Formula:
C8H7NO
Chemical Name:
Benzyl isocyanate
Synonyms:
Benzene,(isocyanatomethyl)-;Isocyanic acid,benzyl ester;(Isocyanatomethyl)benzene;α-Isocyanatotoluene;Benzyl isocyanate;Phenylmethyl isocyanate;NSC 118415;1-(Isocyanatomethyl)benzene;1025436-19-4
Categories:
Chemical Reagents > Organic Reagents

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Description

CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID

Benzyl isocyanate Basic Attributes

Molecular Weight：

133.15

Exact Mass：

133.15

BRN：

636508

EC Number：

221-640-9

UNII：

8I2LI357GQ

NSC Number：

118415

DSSTox ID：

DTXSID70745916

HScode：

29291090

Characteristics

PSA：

29.4

XLogP3：

2.61

Appearance：

Clear colorless to faintly yellow Liquid

Density：

1.0838 g/cm³ @ Temp: 20 °C

Melting Point：

259-261 °C @ Solvent: Acetic acid

Boiling Point：

88-91 °C @ Press: 20 Torr

Flash Point：

113 °F

Refractive Index：

1.518

Water Solubility：

It hydrolyzes with water.

Storage Conditions：

2-8°C

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

UN 3080 6.1/PG 2

wgk germany：

hazard class code：

10-36/37/38-42/43-23/24/25

safety instructions：

23-26-36/37-36/37/39-16

Marks：

Xn,T

Precautionary statement(s)：

P261-P280-P305 + P351 + P338-P342 + P311

Hazard Statements：

H226-H315-H317-H319-H334-H335

GHS Classification：

|Danger|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P272, P280, P285, P301+P310, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 45 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Benzyl isocyanate Use and Manufacturing

antiestrogen

Computed Properties

Molecular Weight:133.15
XLogP3:2.6
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:133.052763847
Monoisotopic Mass:133.052763847
Topological Polar Surface Area:29.4
Heavy Atom Count:10
Complexity:132
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Downstream Products

Benzylamine

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