Basic information
- CAS
3916-44-7- Standard SMILES
O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1- InChIKey
ZNDJDQOECGBUNK-UHFFFAOYSA-N- Molecular formula
- C12H9NO3
- Average molar mass
- 215.2 g/mol
- Monoisotopic mass
- 215.05824315
Names & identifiers
- Preferred name
- 4-Hydroxy-4'-nitrobiphenyl
- IUPAC
- 4-(4-nitrophenyl)phenol
- English name
- 4-Hydroxy-4'-nitrobiphenyl
- Molecular formula
- C12H9NO3
- Molecular weight
- 215.2
Names & synonyms
4-Hydroxy-4'-nitrobiphenylNSC 95704DTXSID10192400RefChem:523861DTXCID80114891679-959-83916-44-74'-Nitro-[1,1'-biphenyl]-4-ol4-(4-nitrophenyl)phenol4'-nitro-biphenyl-4-olMFCD00047742[1,1'-Biphenyl]-4-ol, 4'-nitro-
Show more names
TIMTEC-BB SBB0084114'-Nitro-4-biphenylol4'-Nitro-4-biphenylol4-NITRO-4'-HYDROXYBIPHENYL4-Hydroxy-4'-nitrobiphenyl>
4'-Nitro[1,1'-biphenyl]-4-ol4'-Nitrobiphenyl-4-olOprea1_6167924'-hydroxy-(4-nitro biphenyl)4'-nitro-1,1'-biphenyl-4-olNSC-957044'-Nitro[1,1'-biphenyl]-4-ol #CS-0187046
Database identifiers
- CAS
3916-44-7- PubChem CID
- 138078
- DTXSID
DTXSID10192400- EC Number
- 679-959-8
- Nikkaji
- J2.733.891G、J256.573K
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 207 °C · 207°C
- Boiling point
- 387.3 · 387.3±17.0 °C(Predicted)
- Density
- 1.304 · 1.304±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- solubility
- almost transparency in Methanol
- form
- powder to crystal
- pka
- 9.22 · 9.22±0.13(Predicted)
- color
- Light yellow to Yellow to Orange
- InChI
- InChI=1S/C12H9NO3/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16/h1-8,14H
- InChIKey
- ZNDJDQOECGBUNK-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C([N+]([O-])=O)C=C2)=CC=C(O)C=C1
- CAS DataBase Reference
- 3916 · 3916-44-7(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 36 · 36/37/39
- HazardClass
- IRRITANT
- HS Code
- 29071990 · 29071990
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29071990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses4-HYDROXY-4'-NITROBIPHENYL can be used as intermediates in organic synthesis.
Suppliers100 total
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Related reactions
43 records
Compound notes
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