Basic information
- CAS
104-47-2- Standard SMILES
COc1ccc(CC#N)cc1- InChIKey
PACGLQCRGWFBJH-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Names & identifiers
- Preferred name
- Benzeneacetonitrile, 4-methoxy-
- IUPAC
- 2-(4-methoxyphenyl)acetonitrile
- English name
- 4-Methoxybenzyl cyanide
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
4-Methoxyphenylacetonitrile104-47-2(4-methoxyphenyl)acetonitrilep-MethoxyphenylacetonitrileBenzeneacetonitrile, 4-methoxy-p-Methoxybenzyl cyanideAnisylacetonitrilep-MethoxybenzeneacetonitrileAcetonitrile, (p-methoxyphenyl)-NSC 96EINECS 203-206-0BRN 0509162
Show more names
4-MethoxyphenylPARA METHOXY PHENYL ACETONITRILEP-ANISYL CYANIDEPAI 106JACS-104-47-2ANISYL CYANIDE
DTXSID00515264-10-00-00555 (Beilstein Handbook Reference)RefChem:562967DTXCID1030076203-206-02-(4-methoxyphenyl)acetonitrile4-Methoxybenzyl cyanide4-Anisyl cyanide
Database identifiers
- CAS
104-47-2- PubChem CID
- 66031
- DTXSID
DTXSID0051526- ChEMBL
CHEMBL2228958- UNII
- 34M6VU8U7X
- EC Number
- 203-206-0
- Nikkaji
- J31.174J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 150
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
LogP1.7
Collision Cross Section127.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0051526]
Physicochemical properties
- Melting point
- 8 °C · 8 °C
- Boiling point
- 286 · 286-287 °C (lit.)
- Density
- 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.531(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.01 g/l · 0.01g/l
- form
- Liquid
- Specific Gravity
- 1.085 · 1.085
- color
- Clear colorless to slightly yellow
- PH
- 4.5 · 4.5 (100g/l, H2O, 20℃)suspension
- explosive limit
- 1.2 · 1.2-9.4%(V)
- BRN
- 509162 · 509162
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C9H9NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
- InChIKey
- PACGLQCRGWFBJH-UHFFFAOYSA-N
- SMILES
- COc1ccc(CC#N)cc1
- CAS DataBase Reference
- 104 · 104-47-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 34 M6VU8U7X · 34M6VU8U7X
- NIST Chemistry Reference
- 4 · Benzeneacetonitrile, 4-methoxy-(104-47-2)
- EPA Substance Registry System
- 4 · Benzeneacetonitrile, 4-methoxy- (104-47-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H412
- Precautionary statements
- 273 · P273-P301+P310+P330
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38-52/53-25
- Safety Statements
- 26 · 26-37/39-36/37-61-45-36
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 810000 · AM0810000
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 OralAquatic · Acute Tox. 3 OralAquatic Chronic 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.
Danger
H301 (98%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetonitrile, 4-methoxy-
(4-Methoxyphenyl) acetonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (98%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AM0810000
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 20/21/22-36/37/38-52/53-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn,T,Xi
- safety_code
- 26-37/39-36/37-61-45-36
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H412
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 OralAquatic Chronic 3
- Precautionary statements
- P273-P301+P310+P330
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, 4-methoxy-: ACTIVE
Applications
Uses4-Methoxyphenylacetonitrile was used as starting reagent in the synthesis of :2-(1-cyano-1-(2-methoxy)phenyl)methylidene-3-phenylthiazolidine-4,5-dione2-(1-cyano-1-(4-methoxy)-phenyl)methylidene-3-phenylthiazolidine-4,5-dione α-cyanostilbenes
Uses4-Methoxybenzyl cyanide is used in the biosynthesis of p-methoxyphenylacetic acid by immobilized Bacillus subtilis ZJB-063.
General Description4-Methoxyphenylacetonitrile has been isolated from the sponge Psammaplysilla purpurea.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
85 records
Compound notes
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