Basic information
- Standard SMILES
Cc1cc(C#N)cc(C)c1O- InChIKey
WFYGXOWFEIOHCZ-UHFFFAOYSA-N- Molecular formula
- C9H9NO
- Average molar mass
- 147.17 g/mol
- Monoisotopic mass
- 147.06841391
Overview
4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene.
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-hydroxybenzonitrile
- IUPAC
- 4-hydroxy-3,5-dimethylbenzonitrile
- English name
- 4-hydroxy-3,5-dimethyl-benzenecarbonitrile
- Molecular formula
- C9H9NO
- Molecular weight
- 147.17
Names & synonyms
4-Hydroxy-3,5-dimethylbenzonitrile4198-90-73,5-Dimethyl-4-hydroxybenzonitrileBENZONITRILE, 3,5-DIMETHYL-4-HYDROXY-BRN 2574734FP7F5WF7R4DTXSID00194791BENZONITRILE, 4-HYDROXY-3,5-DIMETHYL-RefChem:486988CHEMBL-4207620DTXCID40117282619-915-7
Show more names
TIMTEC-BB SBB0058194-CYANO-2,6-DIMETHYLPHENOLE3,5-DiMethyl-4-hydroxyben...4-Hydroxy-3,5-Dimethylbenzonit3,5 Dimethyl 4 Hydrobenzonitrile3,5-dimethyl-4-hydroxy-benzonitril
2,6-Dimethyl-4-cyanophenol4-Cyano-2,6-dimethylphenol4-Hydroxy-3,5-DiMethyl-BenzonitrileMFCD00221716CHEMBL42076204-hydroxy-3,5-dimethylbenzenecarbonitrile4-Hydroxy-3,5-dimethyl-benzonitrile; 2,6-Dimethyl-4-cyanophenol; 4-Cyano-2,6-dimethylphenol; 4-Hydroxy-3,5-dimethylbenzonitrile;UNII-FP7F5WF7R4
Database identifiers
- CAS
4198-90-7- PubChem CID
- 20176
- DTXSID
DTXSID00194791- ChEMBL
CHEMBL4207620- ChEBI
CHEBI:194833- UNII
- FP7F5WF7R4
- EC Number
- 619-915-7
- Nikkaji
- J87.866I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 123 · 123-127 °C
- Boiling point
- 267.28 °C · 267.28°C (rough estimate)
- Density
- 1.1135 · 1.1135 (rough estimate)
- vapor pressure
- 0.005 Pa · 0.005Pa at 25℃
- refractive index
- 1.529 · 1.5290 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Methanol
- form
- Crystalline Powder
- pka
- 1 · pK1:8.27 (25°C)
- color
- White to beige
- Water Solubility
- 320 mg/L · 320mg/L at 20℃
- InChI
- InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
- InChIKey
- WFYGXOWFEIOHCZ-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC(C)=C(O)C(C)=C1
- LogP
- 1.6 at · 1.6 at 20℃
- CAS DataBase Reference
- 4198 · 4198-90-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 F5WF7R4 · FP7F5WF7R4
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T,Xn,Xi
- Risk Statements
- 25 · 25-36-32-20/21/22-36/37/38
- Safety Statements
- 26 · 26-45-36/37
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 4359000 · DI4359000
- Hazard Note
- Toxic
- HazardClass
- IRRITANT
- HS Code
- 29269095 · 29269095
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 OralEye · Acute Tox. 2 OralEye Irrit. 2
- Toxicity
- 50 · mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H300 (87%): Fatal if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (87%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- DI4359000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29269095
- Toxicity
- mouse,LD50,intraperitoneal,650mg/kg (650mg/kg),Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 201, 1960.
- risk_code
- 25-36-32-20/21/22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xn,Xi
- hazard_note
- Toxic
- safety_code
- 26-45-36/37
- hazard_class
- IRRITANT
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard statements
- H300-H319
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 2 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P310-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesIntermediate in the preparation of HIV replication inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 4-Hydroxy-3,5-dimethylbenzonitrile is a hydroxytoluene.
Related reactions
77 records
Linked notes
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