CAS 2101-86-2 1-Azido-4-methylbenzene (HCID 137430)

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Basic information

CAS: 2101-86-2
Standard SMILES: Cc1ccc(N=[N+]=[N-])cc1
InChIKey: YVXDRCDGBCOJHX-UHFFFAOYSA-N
Molecular formula: C7H7N3
Average molar mass: 133.15 g/mol
Monoisotopic mass: 133.06399722

Names & identifiers

Preferred name: 1-Azido-4-methylbenzene
IUPAC: 1-azido-4-methylbenzene
English name: NISTC2101862
Molecular weight: 0

Names & synonyms

1-Azido-4-methylbenzenep-Tolyl azideBenzene, 1-azido-4-methyl-Toluene, p-azido-p-Azidotoluene4-Methylphenyl azideDTXSID90175216RefChem:227710DTXCID9097707664-281-7YVXDRCDGBCOJHX-UHFFFAOYSA-N2101-86-2

Show more names

NISTC2101862p-Methylphenyl azide4-Methyl-1-azidobenzene1-Methyl-4-azidobenzene4-Azidotoluene solution4-Azidotoluene solution ~0.5 M in tert-butyl methyl ether, >=95.0% (HPLC)

4-Azidotoluene1-azido-4-methyl-benzene4-Azido-toluol4-Tolyl azide4-methyl-phenylazideCHEMBL3236176SCHEMBL13455418SCHEMBL16242477

Database identifiers

CAS: 2101-86-2
PubChem CID: 137430
DTXSID: DTXSID90175216
ChEMBL: CHEMBL3236176
EC Number: 664-281-7
Nikkaji: J80.387A

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 14.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: -29 °C · -29°C
Boiling point: 235.67 °C · 235.67°C (rough estimate)
Density: 1.0527 · 1.0527
refractive index: 1.5341 · 1.5341 (estimate)
Flash point: -33 ℃ · -33℃
storage temp.: -20 °C · -20°C
form: liquid
BRN: 1841411 · 1841411
InChI: 1S/C7H7N3/c1-6-2-4-7(5-3-6)9-10-8/h2-5H,1H3
InChIKey: YVXDRCDGBCOJHX-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)N=[N+]=[N-]
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H315-H319
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Sol. 1 (100%)

Safety data

wgk: 3
ridadr: UN 2398 3 / PGII
risk_code: 11-38
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xi
safety_code: 16
Storage Class: 3 - Flammable liquids
Hazard statements: H225-H315-H319
Hazard Classifications: Flam. Liq. 2Skin Irrit. 2
Precautionary statements: P210-P305+P351+P338

Chemistry & industry

Applications

Uses4-Azidotoluene solution may be used for the functionalization at the axial position of boron subphthalocyanines with a terminal acetylene functionality via copper(I)-catalyzed azide-alkyne cycloaddition in the presence of Hunig′s base.

General Description4-Azidotoluene is an aromatic azide generally used in copper(I)-catalyzed azide-alkyne cycloaddition reactions.