CAS 42885-14-3 5-Methylnicotinonitrile (HCID 637838)

Substructure search Find similar structures

Basic information

CAS: 42885-14-3
Standard SMILES: Cc1cncc(C#N)c1
InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N
Molecular formula: C7H6N2
Average molar mass: 118.14 g/mol
Monoisotopic mass: 118.05309819

Names & identifiers

Preferred name: 5-Methylnicotinonitrile
IUPAC: 5-methylpyridine-3-carbonitrile
English name: 3-Cyano-5-methylpyridine
Molecular formula: C7H6N2
Molecular weight: 118.14

Names & synonyms

5-methylnicotinonitrile42885-14-33-Cyano-5-methylpyridine3-pyridinecarbonitrile, 5-methyl-5-Methyl-3-pyridinecarbonitrile5-cyano-3-methylpyridineUNII-15462UXN1X15462UXN1XEINECS 255-988-83-METHYL-5-CYANOPYRIDINENICOTINONITRILE, 5-METHYL-RefChem:103210

Show more names

5-Cyano-3-picoline3-CYANO-5-METHYLPYRIDINE 98+%5-Methylpyridine-3-carbonitrile 97%3-CYANO-5-METHYLPYRIDINE ISO 9001：2015 REACH

255-988-8InChI=1/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H5-Methylpyridine-3-carbonitrileMFCD006731515-Methyl-nicotinonitrileSCHEMBL149800orb3023269SCHEMBL1035312

Database identifiers

CAS: 42885-14-3
PubChem CID: 637838
DTXSID: DTXSID30962768
ChEMBL: CHEMBL4528869
UNII: 15462UXN1X
EC Number: 255-988-8
Nikkaji: J309.995D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 133

Physicochemical properties

Melting point: 83 · 83-87 °C
Boiling point: 237.2 · 237.2±20.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: solid
pka: 2.08 · 2.08±0.20(Predicted)
Appearance: White to off-white Solid
BRN: 111258 · 111258
InChI: 1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3
InChIKey: VDWQWOXVBXURMT-UHFFFAOYSA-N
SMILES: Cc1cncc(c1)C#N
CAS DataBase Reference: 42885 · 42885-14-3(CAS DataBase Reference)
FDA UNII: 15462 UXN1X · 15462UXN1X
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2933399990
risk_code: 22-37/38-41-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xn,Xi
safety_code: 26-36/39-36
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities