4-(1,3-Dioxolan-2-yl)benzonitrile
Basic information
- CAS
66739-89-7- Standard SMILES
N#Cc1ccc(C2OCCO2)cc1- InChIKey
AQXQCWAXQJVTKU-UHFFFAOYSA-N- Molecular formula
- C10H9NO2
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.06332853
Names & identifiers
- Preferred name
- 4-(1,3-Dioxolan-2-yl)benzonitrile
- IUPAC
- 4-(1,3-dioxolan-2-yl)benzonitrile
- English name
- 2-(4-Cyanophenyl)-1 3-dioxolane
- Molecular formula
- C10H9NO2
- Molecular weight
- 175.18
Names & synonyms
4-(1,3-dioxolan-2-yl)benzonitrile66739-89-7DTXSID30380923RefChem:286604DTXCID60331948830-587-6MFCD000525702-(4-CYANOPHENYL)-1 3-DIOXOLANE4-(1,3-dioxolan-2-yl)benzenecarbonitrileRARECHEM AL BP 0074Benzonitrile, 4-(1,3-dioxolan-2-yl)-SCHEMBL1334352
Show more names
4-(1,3-Dioxolan-2-yl)benzonitrile,97%
AQXQCWAXQJVTKU-UHFFFAOYSA-NRCA739894-[1,3]Dioxolan-2-yl-benzonitrile4-[1,3]Dioxolane-2-yl-benzonitrileAKOS0237114154-[1,3]-Dioxolane-2-yl-benzonitrileNCGC00665760-01BS-53280
Database identifiers
- CAS
66739-89-7- PubChem CID
- 2778428
- DTXSID
DTXSID30380923- EC Number
- 830-587-6
- Nikkaji
- J748.160H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Melting point
- 39 °C · 39 °C(Solv: ethyl ether (60-29-7); pentane (109-66-0))
- Boiling point
- 317.6 · 317.6±37.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- HazardClass
- 6.1 · 6.1
- HS Code
- 2932990090 · 2932990090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P273, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- hs_code
- 2932990090
- Signal word
- Danger
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
29 records
Compound notes
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