4-Methoxybenzonitrile
Basic information
- CAS
68271-93-2- Standard SMILES
COc1ccc(C#N)cc1- InChIKey
XDJAAZYHCCRJOK-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- 4-Methoxybenzonitrile
- IUPAC
- 4-methoxybenzonitrile
- English name
- Anisonitrile
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
4-Methoxybenzonitrile874-90-8p-MethoxybenzonitrileBenzonitrile, 4-methoxy-para-methoxybenzonitrileRefChem:524733212-871-6Anisonitrilep-Anisonitrile4-anisonitrile4-Cyanoanisolep-Cyanoanisole
Show more names
4-CyananisoleAnisyl nitrile
p-Anisylnitrilep-Methoxyphenyl cyanideMFCD000018181-Cyano-4-methoxybenzene4-methoxybenzenecarbonitrileNSC 3777NSC 71539DTXSID0052596
Database identifiers
- CAS
68271-93-2、874-90-8- PubChem CID
- 70129
- DTXSID
DTXSID0052596- ChEMBL
CHEMBL482278- EC Number
- 212-871-6
- Nikkaji
- J195.161K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (p-Methoxybenzonitrile) -> IFRA transparency List
LogP1.49
Vapor Pressure0.06 [mmHg]
Physical DescriptionWhite crystalline powder with an almond-like odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 57 · 57-59 °C(lit.)
- Boiling point
- 256 · 256-257 °C765 mm Hg(lit.)
- Density
- 1.1475 · 1.1475 (rough estimate)
- refractive index
- 1.5402 · 1.5402 (estimate)
- Flash point
- 256 · 256-257°C
- storage temp.
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
This chemical does not meet GHS hazard criteria for 64.5% (91 of 141) of all reports.
Warning
H302 (34%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 141 reports by companies from 8 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzonitrile, 4-methoxy-
Benzonitrile, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzonitrile, 4-methoxy-: Environment tier I assessment
Hazards SummaryA skin and strong eye irritant; Harmful by ingestion and skin absorption; Toxic by inhalation; [Alfa Aesar MSDS] See NITRILES. See Anisole.
Hazard Classes and CategoriesAcute Tox. 4 (34%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 2926909090
- risk_code
- 22-20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzonitrile, 4-methoxy-: ACTIVE
Applications
Uses4-Methoxybenzonitrile is used as raw material of parfum.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
57 records
Compound notes
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