CAS 3173-56-6|(isocyanatomethyl)benzene|(Isocyanatomethyl)benzene|(isocyanatomethyl)benzene|Benzyl isocyanate 98%|异氰酸苄酯|Benzyl isocyanate|(Isocyanatomethyl)benzene

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

YDNLNVZZTACNJX-UHFFFAOYSA-N

H Acceptors

H Donor

LogD (pH = 5.5)

1.6818535

LogD (pH = 7.4)

1.6818535

Log P

1.6818535

Molar Refractivity

37.9508

Polarizability

14.496511

Polar Surface Area

29.43

Rotatable Bonds

Lipinski's Rule of Five

true

(isocyanatomethyl)benzene

(Isocyanatomethyl)benzeneBenzyl isocyanate 98%异氰酸苄酯Benzyl isocyanate(Isocyanatomethyl)benzene

IUPAC Traditional name

(isocyanatomethyl)benzene

98%

99%

95%

C6H5CH2NCO

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227269

Application
Used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex (674699).1
Packaging
5, 25 g in glass bottle

• Protected ammonia equivalent in the stereoselective ring-opening of chiral 2,3-epoxy alcohols (from Sharpless asymmetric epoxidation). The key step in the sequence involves intramolecular cyclization of the carbamate intermediate: J. Org. Chem., 50, 3752 (1985):

• For general reactions of isocyanates, see Appendix 3.

Names and Identifiers

IUPAC name

(isocyanatomethyl)benzene

Synonyms

(Isocyanatomethyl)benzeneBenzyl isocyanate 98%异氰酸苄酯Benzyl isocyanate(Isocyanatomethyl)benzene

IUPAC Traditional name

(isocyanatomethyl)benzene

Registration numbers

Beilstein Number

CAS Number

EC Number

PubChem SID

MDL Number

PubChem CID

Molecule Details

227269

Application
Used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex (674699).1
Packaging
5, 25 g in glass bottle

References

PubChem Literature

From Data Sources

• For general reactions of isocyanates, see Appendix 3.

Bioactivity

PubChem BioAssay

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Acute toxicity (oral, dermal, inhalation), categories 1,2,3

Density

1.070

1.078 g/mL at 25 °C(lit.)

1.078

Refractive Index

1.5261

n20/D 1.526(lit.)

1.5250

Hydrophobicity(logP)

0.899

GHS Precautionary statements

GHS Hazard statements

German water hazard class

Personal Protective Equipment

European Hazard Symbols

Molecule

ID:35898