Basic information
- 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
Anisyl nitrileAubepinenitrile
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.
- Sealed in dry,Room Temperature
- solubility
- Chloroform, Methanol
- form
- Crystalline Powder
- color
- White to slightly beige
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet floral hawthorn hay coumarin
- Odor Type
- floral
- Water Solubility
- soluble
- Sensitive
- Hygroscopic
- BRN
- 508117 · 508117
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
- InChIKey
- XDJAAZYHCCRJOK-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1)C#N
- LogP
- 1.7 · 1.700
- CAS DataBase Reference
- 874 · 874-90-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · Benzonitrile, 4-methoxy-(874-90-8)
- EPA Substance Registry System
- 4 · Benzonitrile, 4-methoxy- (874-90-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-20/21/22-36/37/38
- Safety Statements
- 36 · 36/37-36-26
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 Oral
Safety & regulation
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
- 29269095
- risk_code
- 22-20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 36/37-36-26
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302+H312
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 Oral
- Precautionary statements
- P280-P301+P312+P330-P302+P352+P312
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
Suppliers50 total
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Related reactions
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