Basic information
- Standard SMILES
COc1cc(C#N)ccc1O- InChIKey
QJRWLNLUIAJTAD-UHFFFAOYSA-N- Molecular formula
- C8H7NO2
- Average molar mass
- 149.15 g/mol
- Monoisotopic mass
- 149.04767846
Names & identifiers
- Preferred name
- 4-Hydroxy-3-methoxybenzonitrile
- IUPAC
- 4-hydroxy-3-methoxybenzonitrile
- English name
- 4-Hydroxy-3-methoxybenzonitrile
- Molecular formula
- C8H7NO2
- Molecular weight
- 149.15
Names & synonyms
4-Hydroxy-3-methoxybenzonitrile4421-08-3DTXSID20196070EINECS 224-589-0NSC 158285RefChem:523828DTXCID30118561224-589-0Vanillonitrile4-hydroxy-3-methoxy-benzonitrilem-Anisonitrile, 4-hydroxy-MFCD00001820
Show more names
AKOS B004154VANILO NITRILE4-Hydroxy-3-methoxyb4-Cyano-2-methoxyphenol2-methyl-3-phenyl-3-pentanol3-Methoxy-4-Hydroxybenzonitrle4-Hydroxy-3-Methoxybenzonitile3-Methoxy-4-Hydroxybenzonitril4-Hydroxy-3-methoxybenzonitriL
3-methoxy-4-hydroxybenzonitrile4-hydroxy-3-methoxybenzenecarbonitrile2-methoxy-4-cyanophenol5-cyano-2-hydroxyanisole2-methoxy-4-cyano-phenol4-Hydroxy-meta-anisonitrileSCHEMBL459931SCHEMBL517796
Database identifiers
- CAS
4421-08-3- PubChem CID
- 78135
- DTXSID
DTXSID20196070- EC Number
- 224-589-0
- Nikkaji
- J126.364A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Melting point
- 85 · 85-87 °C (lit.)
- Boiling point
- 270.21 °C · 270.21°C (rough estimate)
- Density
- 1.2517 · 1.2517 (rough estimate)
- refractive index
- 1.532 · 1.5320 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 7.84 · 7.84±0.18(Predicted)
- color
- White to Light yellow to Light orange
- InChI
- 1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
- InChIKey
- QJRWLNLUIAJTAD-UHFFFAOYSA-N
- SMILES
- COc1cc(ccc1O)C#N
- LogP
- 1.551 · 1.551 (est)
- CAS DataBase Reference
- 4421 · 4421-08-3(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-37/39-36/37/39
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses4-Hydroxy-3-methoxybenzonitrile was used in the synthesis of 1,5-bis(4-cyano-2-methoxyphenoxy)-3-oxapentane.
General Description4-Hydroxy-3-methoxybenzonitrile on treatment with sodium perborate yields 4-hydroxy-3-methoxybenzamide.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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