o-Tolunitrile

CAS Number: 529-19-1

Molecular Formula: C8H7N

Purity: 99.58% purity

About o-Tolunitrile

o-Tolunitrile (CAS 529-19-1) functions as a high-performance building block in the global API intermediates market, where its unique ortho-substituted aromatic structure is leveraged for the high-precision synthesis of benzodiazepines and various heterocyclic scaffolds. 2-Methylbenzonitrile serves as a critical precurs...

Synonyms

o-Methylcyanobenzene
C8H7N
O-TOLUNITRILE-D7
ACMC-209l2q
AC1L1VT2

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o-Tolunitrile Specifications

CAS Number

529-19-1

Molecular Formula

C8H7N

Molecular Weight

117.15 g/mol

IUPAC Name

2-methylbenzonitrile

Canonical SMILES

CC1=CC=CC=C1C#N

InChI Key

NWPNXBQSRGKSJB-UHFFFAOYSA-N

InChI

InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

UNII Code

3048F2A3KT

DSSTox Substance ID

DTXSID6022050

EINECS Number

208-451-7

UN Number

1759

MDL Number

MFCD00001792

HSN No

29269095

CAS Number

529-19-1

Molecular Formula

C8H7N

Molecular Weight

117.15 g/mol

IUPAC Name

2-methylbenzonitrile

Canonical SMILES

CC1=CC=CC=C1C#N

InChI Key

NWPNXBQSRGKSJB-UHFFFAOYSA-N

InChI

InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

UNII Code

3048F2A3KT

DSSTox Substance ID

DTXSID6022050

EINECS Number

208-451-7

UN Number

1759

MDL Number

MFCD00001792

HSN No

29269095

Melting point

7.7 °F

Boiling point

401 °F at 760 mmHg

Solubility

less than 1 mg/mL at 63 °F

Density

0.9955 at 68°F

Molecular Weight

117.15 g/mol

Ortho Tounitrile Purity by GC

99.58% purity

GHS Hazard Statements

H315 (100%): Causes skin irritation H412 (100%): Harmful to aquatic life with long lasting effects

Hazard Classes and Categories

Skin Irrit. 2 (100%) Aquatic Chronic 3 (100%)

Pharmaceutical Intermediate

A versatile intermediate used in the synthesis of various pharmaceutical and biologically active compounds, including benzodiazepines and other heterocyclic compounds for the treatment of neurological disorders

Agrochemical Intermediate

A critical precursor utilized in the formulation of herbicides, fungicides, and insecticides that require nitrile functionalization for biological activity

Dye and Pigment Intermediate

An essential raw material employed in the production of azo dyes, organic pigments, and fluorescent whitening agents for textile and fabric coloration

Organic Synthesis Building Block

A polar reagent and functionalized aromatic compound used as a precursor for novel polymers, specialty resins, and complex heterocyclic molecules in medicinal chemistry and materials science