2,3-Dihydro-1,4-benzodioxine-6-carbonitrile

HCID 2801439

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Basic information

CAS: 19102-07-9
Standard SMILES: N#Cc1ccc2c(c1)OCCO2
InChIKey: JGSRMKGBXNXODT-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767846

Names & identifiers

Preferred name: 2,3-Dihydro-1,4-benzodioxine-6-carbonitrile
IUPAC: 2,3-dihydro-1,4-benzodioxine-6-carbonitrile
English name: 2,3-Dihydro-1,4-benzodioxine-6-carbonitrile
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

19102-07-92,3-dihydro-1,4-benzodioxine-6-carbonitrileDTXSID30384249RefChem:81655DTXCID50335273688-381-5JGSRMKGBXNXODT-UHFFFAOYSA-N2,3-Dihydrobenzo[b][1,4]dioxine-6-carbonitrile1,4-Benzodioxin-6-carbonitrile, 2,3-dihydro-MFCD002214621,4-Benzodioxane-6-carbonitrile3,4-ethylenedioxybenzonitrile

Show more names

SKL690BUTTPARK 96\04-143-dihydrobenzo[b][14]dioxine-6-carbonitrile1,4-Benzodioxan-6-carbonitrile2,3-DIHYDRO-1,4-Benzodioxane-6-carbonitrile

2H,3H-benzo[e]1,4-dioxane-6-carbonitrile2,3-Dihydro-benzo[1,4]dioxine-6-carbonitrileSCHEMBL943860CHEMBL4581514SCHEMBL20562890SBB019218STK695187AKOS005606548

Database identifiers

CAS: 19102-07-9
PubChem CID: 2801439
DTXSID: DTXSID30384249
ChEMBL: CHEMBL4581514
EC Number: 688-381-5
Nikkaji: J1.491.464A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 208

Physicochemical properties

storage temp.: 2 · 2-8°C
form: solid
color: Light beige
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.