2-Amino-4,5-dimethyl-3-furancarbonitrile

HCID 290220

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Basic information

CAS: 5117-88-4
Standard SMILES: Cc1oc(N)c(C#N)c1C
InChIKey: ACHDPRAJHGRGDC-UHFFFAOYSA-N
Molecular formula: C7H8N2O
Average molar mass: 136.15 g/mol
Monoisotopic mass: 136.06366288

Names & identifiers

Preferred name: 2-Amino-4,5-dimethyl-3-furancarbonitrile
IUPAC: 2-amino-4,5-dimethylfuran-3-carbonitrile
English name: 2-AMINO-4,5-DIMETHYL-3-FURANCARBONITRILE
Molecular formula: C7H8N2O
Molecular weight: 136.15

Names & synonyms

2-Amino-4,5-dimethyl-3-furancarbonitrileRefChem:464004625-598-65117-88-42-Amino-4,5-dimethylfuran-3-carbonitrile2-Amino-4,5-dimethyl-3-furonitrileMFCD002742643-Furancarbonitrile,2-amino-4,5-dimethyl-NSC686264SCHEMBL441084DTXSID10302744HMS1637M22

Show more names

2-Amino-4,5-dimethyl-3-furancarbonitrile 95%2-Amino-4,5-dimethylfuran-3-carbonitrile, 2-Amino-3-cyano-4,5-dimethylfuran(E)-Ethyl 4-Bromo-3-methyl-2-butenoate2-AMINO-4,5-DIMETHYL-3-FURANCARBONITRILE

FAA11788NSC153310SBB055771STK4222292-amino-3-cyano-4,5-dimethylfuraneAKOS001178125NSC 153310NSC-153310

Database identifiers

CAS: 5117-88-4
PubChem CID: 290220
DTXSID: DTXSID10302744
EC Number: 625-598-6
Nikkaji: J1.494.572E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 63 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 163 · 163-169 °C (lit.)
storage temp.: 2 · 2-8°C, protect from light
form: powder
color: Tan
InChI: 1S/C7H8N2O/c1-4-5(2)10-7(9)6(4)3-8/h9H2,1-2H3
InChIKey: ACHDPRAJHGRGDC-UHFFFAOYSA-N
SMILES: Cc1oc(N)c(C#N)c1C
CAS DataBase Reference: 5117 · 5117-88-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 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 CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2932190090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312