CAS 1013427-71-8|异氰酸苯酯-15N|Phenyl isocyanate-15N|(15N)isocyanatobenzene|(15N)isocyanatobenzene

Molecular Formula

C₇H₅NO

Molecular Mass

120.1141089

Exact Mass

120.03414868

InChI

InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H/i8+1

InChIKey

DGTNSSLYPYDJGL-VJJZLTLGSA-N

Canonic Smiles

O=C=[15N]c1ccccc1

Isomeric Smiles

c1ccc(cc1)[15N]=C=O

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.8828014

LogD (pH = 7.4)

1.8828014

Log P

1.8828014

Molar Refractivity

35.13

Polarizability

12.632254

Polar Surface Area

29.43

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

异氰酸苯酯-15NPhenyl isocyanate-15N

IUPAC Traditional name

(¹⁵N)isocyanatobenzene

IUPAC name

(¹⁵N)isocyanatobenzene

MDL Number

CAS Number

PubChem CID

PubChem SID

MSDS Link

Risk Statements

10-22-26-34-42-52

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

P260-P280-P284-P305+P351+P338-P310

16-26-28-36/37/39-45

H226-H302-H314-H317-H330-H334

UN 2487 6.1/PG 1

Physical Property

Product Information

mol wt 120.09 by atom % calculation

98% (CP)

C6H515NCO

98 atom % 15N

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Sigma Aldrich

709425

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

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Commercial Catalog

Academic Data

Synonyms

异氰酸苯酯-15NPhenyl isocyanate-15N

IUPAC Traditional name

(¹⁵N)isocyanatobenzene

IUPAC name

(¹⁵N)isocyanatobenzene

MDL Number

CAS Number

PubChem CID

PubChem SID

709425

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

No Data Available

Click here to submit data

Safety Information

Physical Property

Product Information

mol wt 120.09 by atom % calculation

98% (CP)

C6H515NCO

98 atom % 15N

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

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

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

Molecule

ID:135766