Basic information
- CAS
52695-39-3- Standard SMILES
N#Cc1ccc(C2CO2)cc1- InChIKey
WLNIRLBZLAAEAQ-UHFFFAOYSA-N- Molecular formula
- C9H7NO
- Average molar mass
- 145.16 g/mol
- Monoisotopic mass
- 145.05276384
Names & identifiers
- Preferred name
- 4-(Oxiran-2-yl)benzonitrile
- IUPAC
- 4-(oxiran-2-yl)benzonitrile
- English name
- 4-oxiran-2-ylbenzonitrile
- Molecular formula
- C9H7NO
- Molecular weight
- 145.16
Names & synonyms
4-(oxiran-2-yl)benzonitrile4-(2-oxiranyl)benzonitrileDTXSID90967138RefChem:516556DTXCID001394743887-839-352695-39-34-oxiran-2-ylbenzonitrile4-Oxiranylbenzonitrile4-(2-Oxiranyl)-benzonitrilep-Cyanostyrene oxideBRN 1307303
Show more names
Benzonitrile, 4-(2-oxiranyl)-
BENZONITRILE, 4-OXIRANYL-2-(4-Cyanophenyl)oxiranep-(epoxyethyl)benzonitrile5-18-06-00371 (Beilstein Handbook Reference)SCHEMBL1225841WLNIRLBZLAAEAQ-UHFFFAOYSA-NCCA69539MFCD01662290
Database identifiers
- CAS
52695-39-3- PubChem CID
- 40494
- DTXSID
DTXSID90967138- EC Number
- 887-839-3
- Nikkaji
- J1.013.378E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 36.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 38 °C · 38 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 285.7 · 285.7±28.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- HS Code
- 2910900090 · 2910900090
- Toxicity
- 11400 mmol/L · mic-sat 11400 mmol/L CPBTAL 30,1393,1982
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2910900090
- Toxicity
- mic-sat 11400 mmol/L CPBTAL 30,1393,1982
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers7 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
北京珐默兹医药科技有限公司15811073878 · [email protected]
Related reactions
10 records
Compound notes
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