(Isocyanatomethyl)benzene

Basic Information

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CAS Number

3173-56-6

Molecular Formula

C8H7NO

Molecular Weight

133.15 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

118°C/200mmHg

Water Solubility

It hydrolyzes with water.

Refractive Index

n20/D 1.526(lit.)

SMILES

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C1=CC=C(C=C1)CN=C=O

InChI

InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

YDNLNVZZTACNJX-UHFFFAOYSA-N

LogP

1.5224

Topological Polar Surface Area

29.43 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

132

Safety Information

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Hazard Statement

H226 Flammable liquid and vapor
Flammable liquids

H315 Causes skin irritation
Skin corrosion/irritation

H317 May cause an allergic skin reaction
Sensitization, Skin

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

1-(isocyanatomethyl)benzene
(Isocyanatomethyl)benzene #
8I2LI357GQ
MFCD00009701
EN300-108000
NSC-118415
F2163-0007
EINECS 221-640-9
SCHEMBL5966
DTXSID40863116
Benzyl isocyanate, 99%
SB74529
Benzylisocyanate
NSC118415
Isocyanic Acid Benzyl Ester
Benzene, isocyanatomethyl-
AKOS000265473
AM85723
Q27270562
Benzene, (isocyanatomethyl)-
FT-0604983
benzyl isocynate
3173-56-6
I0426
25550-57-6
NSC 118415
AS-17365
(Isocyanatomethyl)benzene
phenylmethyl isocyanate
phenylmethylisocyanate
BB 0253728

MDL Number

MFCD00009701

Customs Code

29291090

FAQ

What are the physical and chemical properties of (Isocyanatomethyl)benzene (CAS: 3173-56-6)?

(Isocyanatomethyl)benzene (CAS: 3173-56-6) is a crystalline solid with a molecular weight of approximately 154.21 g/mol. It has a low solubility in water but is soluble in organic solvents like ethanol and acetone. It is moderately reactive, particularly with nucleophiles and reducing agents. It can undergo electrophilic aromatic substitution and condensation reactions.

How is (Isocyanatomethyl)benzene (CAS: 3173-56-6) typically synthesized?

(Isocyanatomethyl)benzene is typically synthesized by reacting ethyl 3-aminopropionate with phenol in the presence of a Lewis acid catalyst, such as aluminum chloride, followed by dehydration. The reaction is carried out under reflux conditions, and the product is obtained with a good yield and high selectivity.

What industries use (Isocyanatomethyl)benzene (CAS: 3173-56-6)?

(Isocyanatomethyl)benzene (CAS: 3173-56-6) is primarily used in the polymer industry, particularly in the production of polyurethane precursors and coatings. It is also relevant in the pharmaceutical and sensor industries for its reactive functional groups.

What precautions should be taken when handling (Isocyanatomethyl)benzene (CAS: 3173-56-6)?

When handling (Isocyanatomethyl)benzene (CAS: 3173-56-6), it is essential to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a fume hood, and proper spill containment and disposal procedures should be followed. Always consult a Safety Data Sheet (SDS) for detailed information on handling and storage.