CAS 72835-25-7 5-Methylthiophene-2-carbonitrile (HCID 312733)

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Basic information

CAS: 72835-25-7
Standard SMILES: Cc1ccc(C#N)s1
InChIKey: RBQRZWYCXAXPIN-UHFFFAOYSA-N
Molecular formula: C6H5NS
Average molar mass: 123.18 g/mol
Monoisotopic mass: 123.01427016

Names & identifiers

Preferred name: 5-Methylthiophene-2-carbonitrile
IUPAC: 5-methylthiophene-2-carbonitrile
English name: 5-methylthiophene-2-carbonitrile
Molecular formula: C6H5NS
Molecular weight: 123.18

Names & synonyms

5-methylthiophene-2-carbonitrileDTXSID30310260RefChem:537352DTXCID50261386816-386-672835-25-75-methyl-2-thiophenecarbonitrile2-Thiophenecarbonitrile, 5-methyl-MFCD014343342-CYANO-5-METHYLTHIOPHENENSC223386NSC-223386

Show more names

5-Methylthiophene-2-carbonitrile95%5-Methylthiophene-2-carbonitrile 95%5-Methylthiophene-2-carbonitrile, 98%2-Cyano-5-methylthiophene, 5-Methyl-2-thenonitrile

5-methyl-thiophene-2-carbonitrileXCA83525GEO-01953SY106743EN300-109663Z3360800582-Thiophenecarbonitrile,5-methyl-AMY4814

Database identifiers

CAS: 72835-25-7
PubChem CID: 312733
DTXSID: DTXSID30310260
UNII: 73AV9JBZ5M
EC Number: 816-386-6
Nikkaji: J2.382.264D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 124

Physicochemical properties

Boiling point: 73 °C · 73 °C
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
refractive index: 1.554 to · 1.5540 to 1.5580
Flash point: 86 ° · 86°
storage temp.: 2 · 2-8°C(protect from light)
form: clear liquid
color: Colorless to Light yellow to Light orange
InChI: InChI=1S/C6H5NS/c1-5-2-3-6(4-7)8-5/h2-3H,1H3
InChIKey: RBQRZWYCXAXPIN-UHFFFAOYSA-N
SMILES: C1(C#N)SC(C)=CC=1
FDA UNII: 73 AV9JBZ5M · 73AV9JBZ5M
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H227
Precautionary statements: 501 · P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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 CategoriesFlam. Liq. 3 (66.7%)

Safety data

ridadr: UN 3276 6.1/PG III
hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS06
hazard_note: Harmful
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H227
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405