2-Furanacrylonitrile, (E)-

HCID 98231

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Basic information

CAS: 7187-01-1
Standard SMILES: N#CC=Cc1ccco1
InChIKey: ZHKAQNFBQHPERX-UHFFFAOYSA-N
Molecular formula: C7H5NO
Average molar mass: 119.12 g/mol
Monoisotopic mass: 119.03711378

Names & identifiers

Preferred name: 2-Furanacrylonitrile, (E)-
IUPAC: 3-(furan-2-yl)prop-2-enenitrile
English name: 2-Furanacrylonitrile
Molecular formula: C7H5NO
Molecular weight: 119.12

Names & synonyms

3-(furan-2-yl)prop-2-enenitrile2-Furanacrylonitrile, (E)-furanacrylonitrileSCHEMBL247148ZHKAQNFBQHPERX-UHFFFAOYSA-NSB61038DB-0555802-FuranacrylonitrileFuran-2-acrylonitrile3-(2-Furyl)acrylonitrilB-(2-FURYL)ACRYLONITRILE3-(2-furyl)-acrylonitrile

Show more names

3-(Furan-2-yl)acrylonitrile3-(2-Furyl)-2-propenenitrile2-Propenenitrile, 3-(2-furanyl)-2-furanacrylonitrile, mixture of cis and tra

Database identifiers

CAS: 7187-01-1
PubChem CID: 98231
DTXSID: DTXSID50871186

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 36.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 38 °C · 38°C
Boiling point: 222.38 °C · 222.38°C (rough estimate)
Density: 1.086 g/mL · 1.086 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.583(lit.)
Flash point: 189 °F · 189 °F
Merck: 13 · 13,4319
InChI: 1S/C7H5NO/c8-5-1-3-7-4-2-6-9-7/h1-4,6H/b3-1+
InChIKey: ZHKAQNFBQHPERX-HNQUOIGGSA-N
SMILES: N#C\C=C\c1ccco1
CAS DataBase Reference: 7187 · 7187-01-1
FDA UNII: 1 WAU932C3U · 1WAU932C3U
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39
WGK Germany: 3 · 3
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-27-36/37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338