Basic information
- CAS
6609-57-0- Standard SMILES
CCOc1ccccc1C#N- InChIKey
DXTLCLWOCYLDHL-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- 2-Ethoxybenzonitrile
- IUPAC
- 2-ethoxybenzonitrile
- English name
- 2-Ethoxybenzonitrile
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
2-Ethoxybenzonitrile6609-57-0DTXSID90341919RefChem:471644DTXCID10292999613-895-3o-ETHOXYBENZONITRILEMFCD00001789Benzonitrile, ethoxy-Benzonitrile, 2-ethoxy-2-Ethoxy-benzonitrileSCHEMBL5451
Show more names
Ethoxybenzonitril2-Ethoxybenzonitrile>Benzonitrile, 2-ethoxy-O-ETHOXYBENZONITRILE 95%2-ETHOXYBENZONITRILE 98%2-Ethoxybenzonitrile o-Ethoxybenzonitrile
2-Ethoxybenzonitrile, 98%CK1045AKOS000188637CS-W016345AC-6387SY017064E09682-ethoxybenzenecarbonitrile
Database identifiers
- CAS
6609-57-0- PubChem CID
- 576922
- DTXSID
DTXSID90341919- EC Number
- 613-895-3
- Nikkaji
- J410.621K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 5 °C · 5°C(lit.)
- Boiling point
- 154 °C · 154°C 20mm
- Density
- 1.053 g/mL · 1.053 g/mL at 25 °C (lit.)
- vapor pressure
- 0.49 · 0.49-54000Pa at 20-238℃
- refractive index
- 20 · n20/D 1.5322(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- color
- Clear colorless to pale yellow
- InChI
- 1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
- InChIKey
- DXTLCLWOCYLDHL-UHFFFAOYSA-N
- SMILES
- CCOc1ccccc1C#N
- LogP
- 2.6 at · 2.6 at 25℃ and pH6.6
- Surface tension
- 54.5 mN/m · 54.5mN/m at 511.2mg/L and 20.1℃
- CAS DataBase Reference
- 6609 · 6609-57-0(CAS DataBase Reference)
- 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
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 3276 · UN3276
- WGK Germany
- 2 · 2
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 06-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30034
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- ridadr
- UN3276
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Ethoxybenzonitrile has been used in the synthesis of selective phosphodiesterase(V) inhibitor, vardenafil.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
25 records
Compound notes
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