2,6-Dimethylphenyl isocyanide (HCID 76009)

Overview

binds to myoglobin

Names & identifiers

Preferred name: 2,6-Dimethylphenyl isocyanide
IUPAC: 2-isocyano-1,3-dimethylbenzene
English name: 2,6-Dimethylphenyl isocyanide
Molecular formula: C9H9N
Molecular weight: 131.17

Names & synonyms

2,6-Dimethylphenyl isocyanide2769-71-32,6-Dimethylphenylisonitrile2,6-XyleneisonitrileBenzene, 2-isocyano-1,3-dimethyl-TD977ELU5RNSC-1416902,6-xylyl isonitrileDTXSID10182048DIMPI cpdRefChem:833372,6-DIMPI

Show more names

HANSA ISN-0083m-xylyl isocyanideRARECHEM AQ BD 00272,6-Xylene isonitrileVIC-M-XYLYL ISOCYANIDE2,6-Dimethylisocyanobenzene

DTXCID20104539220-459-22-isocyano-1,3-dimethylbenzene2,6-Xylyl isocyanide2,6-DimethylphenylisocyanideMFCD000134792-isocyano-1,3-dimethyl-benzenevic.-m-Xylyl isocyanide

Database identifiers

CAS: 2769-71-3
PubChem CID: 76009
DTXSID: DTXSID10182048
UNII: TD977ELU5R
EC Number: 220-459-2
Nikkaji: J1.923.624B、J100.427A

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 4.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 143

Physicochemical properties

Melting point: 72 · 72-75 °C
Boiling point: 50 · 50-53℃ (0.01 Torr)
storage temp.: 2 · 2-8°C
form: Crystalline
Appearance: White to off-white Solid
Water Solubility: Insoluble in water.
BRN: 3541909 · 3541909
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
InChI: 1S/C9H9N/c1-7-5-4-6-8(2)9(7)10-3/h4-6H,1-2H3
InChIKey: DNJLFZHMJDSJFN-UHFFFAOYSA-N
SMILES: Cc1cccc(C)c1[N+]#[C-]
CAS DataBase Reference: 2769 · 2769-71-3(CAS DataBase Reference)
FDA UNII: 977 ELU5R · TD977ELU5R
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-36
RIDADR: 2811 · UN2811
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2929900090 · 2929900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (13.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (13.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN2811
hs_code: 2929900090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-36
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 2 items

Uses2,6-Dimethylphenyl isocyanate is used in the preparation of homoleptic metallaamidine complex, derivatized bets-cyclodextrins. It is used as chiral stationary phase in normal-phase liquid chromatography. It is also involved in the preparation of tris( 2,6-dimethylphenylimido)methylrhenium (VII) and 1-(2-isopropylphenyl)-3-(2,6-dimethylphenyl)urea.

Uses2,6-Dimethylphenyl isocyanide may be employed for the synthesis of homoleptic metallaamidine complex, Mo(η2-Me2NCN-2,6-C6H3)4, via reaction with Mo(NMe2)4.