Basic information
- CAS
7035-03-2- Standard SMILES
COc1ccccc1CC#N- InChIKey
DWJKILXTMUGXOU-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- (2-Methoxyphenyl)acetonitrile
- IUPAC
- 2-(2-methoxyphenyl)acetonitrile
- English name
- 2-Methoxyphenylacetonitrile
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
7035-03-2(2-Methoxyphenyl)acetonitrileBenzeneacetonitrile, 2-methoxy-2-MethoxybenzeneacetonitrileDTXSID40220629EINECS 230-314-5RefChem:396015DTXCID20143120230-314-5InChI=1/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H2-Methoxyphenylacetonitrile2-(2-methoxyphenyl)acetonitrile
Show more names
o-MethoxyphenylacetonitrileO-ANISYL CYANIDEVenlafaxine Impurity 502-Methoxyphenylacetonitrile>Benzeneacetonitrile, 2-methoxy-
2-Methoxybenzyl cyanideMFCD00001902(o-Methoxyphenyl)acetonitrile2-(2-methoxyphenyl)ethanenitrileo-Methoxybenzyl cyanide2-methoxybenzylcyanido-methoxybenzylcyanide2-methoxybenzylcyanide
Database identifiers
- CAS
7035-03-2- PubChem CID
- 81496
- DTXSID
DTXSID40220629- ChEMBL
CHEMBL4551609- UNII
- 8BS3V54ULX
- EC Number
- 230-314-5
- Nikkaji
- J208.729D
Properties
Computed structural properties
- XLogP
- 1.7
- 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
- 65 · 65-67 °C (lit.)
- Boiling point
- 143 °C/15 · 143 °C/15 mmHg (lit.)
- Density
- 1.1135 · 1.1135 (rough estimate)
- refractive index
- 1.5309 · 1.5309 (estimate)
- Flash point
- 129 °C · 129°C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.01 g/l · 0.01g/l
- form
- powder to crystal
- color
- White to Light yellow
- BRN
- 2087748 · 2087748
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C9H9NO/c1-11-9-5-3-2-4-8(9)6-7-10/h2-5H,6H2,1H3
- InChIKey
- DWJKILXTMUGXOU-UHFFFAOYSA-N
- SMILES
- COc1ccccc1CC#N
- CAS DataBase Reference
- 7035 · 7035-03-2(CAS DataBase Reference)
- NIST Chemistry Reference
- (2-Methoxyphenyl)acetonitrile(7035-03-2)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335
- Precautionary statements
- 305 · P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 22 · 22-24/25-36/37-36-26
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- HS Code
- 2926.9 · 2926.90.4801
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 STOT · Eye Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (71.4%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information(2-METHOXYPHENYL)ACETONITRILE: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (71.4%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- 2811
- hs_code
- 2926.90.4801
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-36/37-36-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H319-H335
- Hazard Classifications
- Eye Irrit. 2STOT SE 3
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses2-Methoxyphenylacetonitrile was used in the synthesis of 2-(1-cyano-1-(2-methoxy)phenyl)methylidene-3-phenylthiazolidine-4,5-dione.
Upstream & downstream products
Upstream raw materials
Suppliers60 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
27 records
Compound notes
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