1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
Basic information
- CAS
56181-82-9- Standard SMILES
OC1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21- InChIKey
LGYMGAWTNGCUFA-UHFFFAOYSA-N- Molecular formula
- C22H19BrO
- Average molar mass
- 379.3 g/mol
- Monoisotopic mass
- 378.06193
Names & identifiers
- Preferred name
- 1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
- IUPAC
- 3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-ol
- English name
- 3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenol
- Molecular formula
- C22H19BrO
- Molecular weight
- 379.29
Names & synonyms
3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenolEINECS 260-038-01-Naphthalenol, 3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-DTXSID608847073-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthol1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-3-(4'-Bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthol3-(4'-Bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-1-naphthalenolRefChem:435007DTXCID801024136260-038-056181-82-9
Show more names
Oxyphyllenodiol B3-(4'-Bromo-4-biphenyl-4-yl)-1,2,3,4-tetenol3-(4′-brome-4-biphenyl-4-yl)-1，2，3，4-tetrahydro-1-naphthanol3-(4''-BROMO[1,1''-BIPHENYL]-4-YL)-1,2,3,4-TETRAHYDRO-1-NAPHTHALENOL
3-(4'-Bromo-[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-ol3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-ol3-{4'-bromo-[1,1'-biphenyl]-4-yl}-1,2,3,4-tetrahydronaphthalen-1-olC22H19BrO3-[4-(4-bromophenyl)phenyl]tetralin-1-ol3-(4'-bromobiphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-olSCHEMBL8519869LGYMGAWTNGCUFA-UHFFFAOYSA-N
Database identifiers
- CAS
56181-82-9- PubChem CID
- 92048
- DTXSID
DTXSID60884707- EC Number
- 260-038-0
- Nikkaji
- J296.601H
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- Melting point
- 155 · 155-157°C
- Boiling point
- 512.8 · 512.8±50.0 °C(Predicted)
- Density
- 1.359 · 1.359±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 14.15 · 14.15±0.40(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C22H19BrO/c23-20-11-9-16(10-12-20)15-5-7-17(8-6-15)19-13-18-3-1-2-4-21(18)22(24)14-19/h1-12,19,22,24H,13-14H2
- InChIKey
- LGYMGAWTNGCUFA-UHFFFAOYSA-N
- SMILES
- C1(O)C2=C(C=CC=C2)CC(C2=CC=C(C3=CC=C(Br)C=C3)C=C2)C1
- EPA Substance Registry System
- 1 · 1-Naphthalenol, 3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro- (56181-82-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H312 (96.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P280, P302+P352, P317, P321, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 29 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (96.6%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H312
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Naphthalenol, 3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-: INACTIVE
Applications
Uses3-(4''-Bromo[1,1''-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenol is used to prepare 4-hydroxycoumarin derivatives with antitumor activities. It is also used to synthesize diphenacoum and brodifacoum (B677900) as the rodenticides.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…