Basic information
- CAS
19812-93-2- Standard SMILES
N#Cc1ccc(-c2ccc(O)cc2)cc1- InChIKey
ZRMIETZFPZGBEB-UHFFFAOYSA-N- Molecular formula
- C13H9NO
- Average molar mass
- 195.22 g/mol
- Monoisotopic mass
- 195.06841391
Names & identifiers
- Preferred name
- 4'-Hydroxy-4-biphenylcarbonitrile
- IUPAC
- 4-(4-hydroxyphenyl)benzonitrile
- English name
- 4'-Hydroxy-4-biphenylcarbonitrile
- Molecular formula
- C13H9NO
- Molecular weight
- 195.22
Names & synonyms
4'-Hydroxy-4-biphenylcarbonitrileRefChem:506141623-191-819812-93-24-Cyano-4'-hydroxybiphenyl4-(4-Hydroxyphenyl)benzonitrile4'-Hydroxy-[1,1'-biphenyl]-4-carbonitrile4-(4-Cyanophenyl)phenol4'-Hydroxybiphenyl-4-carbonitrile[1,1'-Biphenyl]-4-carbonitrile, 4'-hydroxy-MFCD000596254'-Hydroxy-biphenyl-4-carbonitrile
Show more names
AKOS BAR-0830cyanophenyl phenolTIMTEC-BB SBB008418CYANOHYDROXYBIPHENYL4'-CYANO-4-BIPHENYLOL4-(4-cyanophenyl)phenyl4-CYAN-4'-HYDROXYBIPHENYL
4'-hydroxy-4-cyanobiphenylCHEMBL1145234'-Hydroxy[1,1'-biphenyl]-4-carbonitrile4/'-Hydroxy-4-biphenylcarbonitrile4-CYANO-4'-HYDROXY-BIPHENYL4'-Cyano-4-hydroxybiphenyl4-(4-hydroxyphenyl)benzenecarbonitrile4'-cyanobiphenyl-4-ol
Database identifiers
- CAS
19812-93-2- PubChem CID
- 140610
- DTXSID
DTXSID20941643- ChEMBL
CHEMBL114523- UNII
- GA4366Z5Q3
- EC Number
- 427-840-4、623-191-8
- Nikkaji
- J86.507I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 239
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 191 · 191-195 °C (lit.)
- Boiling point
- 331.88 °C · 331.88°C (rough estimate)
- Density
- 1.1266 · 1.1266 (rough estimate)
- vapor pressure
- 0.022 hPa · 0.022 hPa (20 °C)
- refractive index
- 1.606 · 1.6060 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 12.7 g/l · 12.7g/l no data available
- form
- Crystalline Powder
- pka
- 9.43 · 9.43±0.26(Predicted)
- color
- Light yellow to beige
- Water Solubility
- 12.7 g/L · 12.7g/L
- InChI
- InChI=1S/C13H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-8,15H
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.7%): 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9821
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (95.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3439
- hs_code
- 2926 90 70
- Toxicity
- LD50 orally in Rabbit: > 5000 mg/kg
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn
- safety_code
- 36/37/39-26-22-36/37-9-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
Chemistry & industry
Applications
UsesIntermediates of Liquid Crystals
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
118 records
Compound notes
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