Basic information
- CAS
1313738-05-4- Standard SMILES
CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1- InChIKey
NFDFQCUYFHCNBW-UHFFFAOYSA-N- Molecular formula
- C18H18O2
- Average molar mass
- 266.3 g/mol
- Monoisotopic mass
- 266.13067981
Overview
See also: Dienestrol (annotation moved to).
Names & identifiers
- Preferred name
- Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-
- IUPAC
- 4-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
- English name
- 3,4-Bis(hydroxyphenyl)-2,4-hexadiene-d4
- Molecular formula
- C18H18O2
- Molecular weight
- 266.34
Names & synonyms
4,4'-(Hexa-2,4-diene-3,4-diyl)diphenol1313738-05-44-[4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenolPhenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-MFCD00050983Spectrum_000936Prestwick0_000798Prestwick1_000798Spectrum2_000971Spectrum3_000389Spectrum4_000510KBioGR_001059
Show more names
[2H4]-DienestrolDienestrol-3′,3",5′,5"-d4Dienestrol-3′,3",5′,5"-d42,4-Dichlorobenzyl Alcohol Impurity 173,4-Bis(hydroxyphenyl)-2,4-hexadiene-d4Z,Z-Dienestrol-d4 DISCONTINUED, offer D448817 or D441818
KBioSS_001416DivK1c_000771SPBio_001001SPBio_002875SCHEMBL2896853CHEMBL3188448KBio1_000771KBio2_001416
Database identifiers
- CAS
1313738-05-4、84-17-3- PubChem CID
- 3049
- DTXSID
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 318
Experimental & physicochemical properties
SpringerMaterials PropertiesAngular frequency
LogP5.9
Solubility1.23e-02 g/L
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point227.5 °C
Physical DescriptionSolid
Physicochemical properties
- form
- solid
- InChI
- 1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+/i9D,10D,11D,12D
- InChIKey
- NFDFQCUYFHCNBW-XTALISAZSA-N
- SMILES
- [2H]c1cc(cc([2H])c1O)C(=C/C)\C(=C\C)c2cc([2H])c(O)c([2H])c2
- UNSPSC Code
- 12352002 · 12352002
- Symbol(GHS)
- 8 · GHS08
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
Danger
H350 (100%): May cause cancer [Danger Carcinogenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesCarc. 1B (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 45-62
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- T
- safety_code
- 53-36/37-45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H350-H361
- Hazard Classifications
- Carc. 1BRepr. 2
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Suppliers5 total
北京普天同创生物科技有限公司[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
CLEARSYNTH LABS LTD.+91-22-45045900 · [email protected]
上海甄准生物科技有限公司15800340161 · [email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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