CAS 2745-25-7 2-Furanacetonitrile (HCID 10909515)

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Basic information

CAS: 2745-25-7
Standard SMILES: N#CCc1ccco1
InChIKey: XAQZDZHAWDJHJF-UHFFFAOYSA-N
Molecular formula: C6H5NO
Average molar mass: 107.11 g/mol
Monoisotopic mass: 107.03711378

Names & identifiers

Preferred name: 2-Furanacetonitrile
IUPAC: 2-(furan-2-yl)acetonitrile
English name: 2-FURYLACETONITRILE
Molecular formula: C6H5NO
Molecular weight: 107.11

Names & synonyms

2745-25-72-FuranacetonitrileDTXSID50447926RefChem:472734DTXCID503987472-(FURAN-2-YL)ACETONITRILE2-furylacetonitrileMFCD00043892furan-2-yl-acetonitrileSCHEMBL837048AKOS0093149072-(Furan-2-yl)acetonitrile, AldrichCPR

Show more names

CS-0336077(furan-2-yl)acetonitrile2-(2-furyl)acetonitrileAMY31197furan-2-acetonitrileSCHEMBL6444642G63405F732812

Database identifiers

CAS: 2745-25-7
PubChem CID: 10909515
DTXSID: DTXSID50447926
EC Number: 809-084-0
Nikkaji: J28.160C

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 36.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 113

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

LogP0.85

Physicochemical properties

Boiling point: 200.87 °C · 200.87°C (rough estimate)
Density: 1.0854 · 1.0854
refractive index: 1.4693 · 1.4693 (estimate)
storage temp.: 0 · Store at 0-8 °C
form: liquid
InChI: 1S/C6H5NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
InChIKey: XAQZDZHAWDJHJF-UHFFFAOYSA-N
SMILES: N#CCc1ccco1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.