CAS 13730-09-1 2,5-Dimethylbenzonitrile (HCID 83688)

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Basic information

CAS: 13730-09-1
Standard SMILES: Cc1ccc(C)c(C#N)c1
InChIKey: OZOQTENKIVKILK-UHFFFAOYSA-N
Molecular formula: C9H9N
Average molar mass: 131.17 g/mol
Monoisotopic mass: 131.07349929

Names & identifiers

Preferred name: 2,5-Dimethylbenzonitrile
IUPAC: 2,5-dimethylbenzonitrile
English name: 2,5-Dimethylbenzonitrile
Molecular formula: C9H9N
Molecular weight: 131.17

Names & synonyms

2,5-DimethylbenzonitrileBenzonitrile, 2,5-dimethyl-2,5-Dimethylbenzonitril2,5-Dimethylbenzonitril [German]EINECS 237-297-3UNII-7TH0CCO5867TH0CCO586DTXSID80160131RefChem:82955DTXCID8082622InChI=1/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2HOZOQTENKIVKILK-UHFFFAOYSA-N

Show more names

2,5-Dimethylbenzonitrile ,98%2,5-dimethylbenzenemethylnitrile

13730-09-1MFCD000017932,5-Dimethyl-Benzonitrile2,5-dimethyl-benzonitrilSCHEMBL101714SCHEMBL455901orb3023716SCHEMBL2681698

Database identifiers

CAS: 13730-09-1
PubChem CID: 83688
DTXSID: DTXSID80160131
UNII: 7TH0CCO586
EC Number: 237-297-3
Nikkaji: J150.123B

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: 153

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 13 °C · 13 °C
Boiling point: 104 · 104-105 °C(Press: 18 Torr)
Density: 0.99 · 0.99±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Appearance: Colorless to light yellow Liquid
CAS DataBase Reference: 13730 · 13730-09-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 TH0CCO586 · 7TH0CCO586
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: 3276
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT-HARMFUL
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Suppliers38 total

上海炎泽化工有限公司15345144255 19975051755 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

3 records

New reaction record

HRID 301167As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 2180652As productuspto-grants-2005_05

HRID 2253501As productuspto-grants-2008_01

Compound notes

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