2,6-Dimethylbenzonitrile

HCID 81057CAS 6575-13-9

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Basic information

Standard SMILES: Cc1cccc(C)c1C#N
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
Molecular formula: C9H9N
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.07349929

Names & identifiers

Preferred name: 2,6-Dimethylbenzonitrile
IUPAC: 2,6-dimethylbenzonitrile
English name: 2,6-DIMETHYLBENZONITRILE
Molecular formula: C9H9N
Molecular weight: 131.17

Names & synonyms

2,6-Dimethylbenzonitrile6575-13-9Benzonitrile, 2,6-dimethyl-UNII-1ZH37S5B0Z1ZH37S5B0ZEINECS 229-503-5NSC 98304NSC-98304DTXSID20215957RefChem:83307DTXCID50138448229-503-5

Show more names

2,6-Dimethylbenzoniitrile2,6-Dimethylbenzonitrile,99%Carbonitrile 2,6-dimethylphenoxy

InChI=1/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2HQSACPWSIIRFHHR-UHFFFAOYSA-NMFCD000371662,6-dimethylbenzenecarbonitrile2-Cyano-m-xyleneNSC983042.6-DimethylbenzonitrileNCIOpen2_001819

Database identifiers

CAS: 6575-13-9
PubChem CID: 81057
DTXSID: DTXSID20215957
UNII: 1ZH37S5B0Z
EC Number: 229-503-5
Nikkaji: J225.199J

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 143

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 88 · 88-91 °C
Boiling point: 93 °C/10mmHg · 93°C/10mmHg(lit.)
Density: 1.0111 · 1.0111 (estimate)
refractive index: 1.525 · 1.5250 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
color: Beige
λmax: 231 nm · 231nm(EtOH)(lit.)
BRN: 1932523 · 1932523
InChI: InChI=1S/C9H9N/c1-7-4-3-5-8(2)9(7)6-10/h3-5H,1-2H3
InChIKey: QSACPWSIIRFHHR-UHFFFAOYSA-N
SMILES: C(#N)C1=C(C)C=CC=C1C
CAS DataBase Reference: 6575 · 6575-13-9(CAS DataBase Reference)
FDA UNII: 1 ZH37S5B0Z · 1ZH37S5B0Z
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H302-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36/37/39-26
RIDADR: 3439 · 3439
Hazard Note: Harmful
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

ridadr: 3439
hs_code: 29269095
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 36/37/39-26
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H302-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesThe presence of the cyano group imparts notable chemical reactivity, making 2,6-DIMETHYLBENZONITRILE useful in various organic synthesis applications, including the production of pharmaceuticals and agrochemicals.