Basic information
- Standard SMILES
CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21- InChIKey
CXNIUSPIQKWYAI-UHFFFAOYSA-N- Molecular formula
- C39H32OP2
- Average molar mass
- 578.6 g/mol
- Monoisotopic mass
- 578.19283964
Names & identifiers
- Preferred name
- 1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
- IUPAC
- (5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane
- English name
- 4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene
- Molecular formula
- C39H32OP2
- Molecular weight
- 578.62
Names & synonyms
161265-03-8Xantphos4,5-Bis(diphenylphosphino)-9,9-dimethylxanthene9,9-dimethyl-4,5-bis(diphenylphosphino)xantheneNMU72MOG9BPhosphine, 1,1'-(9,9-dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenyl-DTXSID20348350Phosphine, 1,1'-(9,9-dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenyl-9,9-dimethyl-4,6-bis(diphenylphosphino)xantheneRefChem:902347DTXCID502994221,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
Show more names
XANT PHOSXanphosDimethylbisdiphenylphosphinoxantheneXanthphosBis(diphenylphosphino)-9,9-diMethylxanthene4,5-BIS(DIPHENYLPHOSPHINO)-9,9-DIMETHYLX(9,9-DIMETHYL-9H-XANTHENE-4,5-DIYL)BIS[DIPHENYL PHOSPHINE]
(9,9-dimethyl-9H-xanthene-4,5-diyl)bis(diphenylphosphine)MFCD00233866Xantphos [MI](5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane(9,9-DIMETHYL-9H-XANTHENE-4,5-DIYL)BIS(DIPHENYLPHOSPHANE)C39H32OP2[5-(diphenylphosphanyl)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphane(5-diphenylphosphanyl-9,9-dimethyl-xanthen-4-yl)-diphenyl-phosphane
Database identifiers
- CAS
161265-03-8- PubChem CID
- 636044
- DTXSID
DTXSID20348350- ChEMBL
CHEMBL6038035- UNII
- NMU72MOG9B
- EC Number
- 605-249-4
- Nikkaji
- J1.199.378H
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 731
Physicochemical properties
- Melting point
- 224 · 224-228 °C(lit.)
- Boiling point
- 665.7 · 665.7±55.0 °C(Predicted)
- Flash point
- 450 ℃ · 450℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in organic solvents.
- form
- Crystals
- color
- White to light yellow
- InChIKey
- CXNIUSPIQKWYAI-UHFFFAOYSA-N
- SMILES
- C12=C(OC3=C(C1(C)C)C=CC=C3P(C1C=CC=CC=1)C1C=CC=CC=1)C(P(C1C=CC=CC=1)C1C=CC=CC=1)=CC=C2
- CAS DataBase Reference
- 161265 · 161265-03-8(CAS DataBase Reference)
- FDA UNII
- 72 MOG9B · NMU72MOG9B
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 82 · NA.82
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 37 · 37-20/22
- Safety Statements
- 37 · 37/39-26
- WGK Germany
- 3 · 3
- TSCA
- No
- HS Code
- 29319090 · 29319090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (2 of 90) of reports.
Warning
H315 (54.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (96.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 90 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 90 reports by companies.；There are 17 notifications provided by 88 of 90 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (54.4%)；Eye Irrit. 2 (96.7%)；STOT SE 3 (95.6%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- No
- hs_code
- 29319090
- risk_code
- 37-20/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 37/39-26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Usessuzuki reaction
Uses1,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[1,1-diphenyl-phosphine is an organophosphorus compound derived from the heterocycle xanthene. It is used as a bidentate ligand and is noteworthy for having a particularly wide bite angle. Such ligands are useful in the hydroformylation of alkenes.
Uses4,5-Bis(diphenylphosphino)-9, 9-dimethylxanthene(xantphos) is used as a bidentate ligand, which finds application in hydroformylation of alkenes.
Upstream & downstream products
Upstream raw materials
Downstream products
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