Basic information
- CAS
707-61-9- Standard SMILES
CC1=CP(=O)(c2ccccc2)CC1- InChIKey
YMKWWHFRGALXLE-UHFFFAOYSA-N- Molecular formula
- C11H13OP
- Average molar mass
- 192.19 g/mol
- Monoisotopic mass
- 192.07040167
Names & identifiers
- Preferred name
- 1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide
- IUPAC
- 4-methyl-1-phenyl-2,3-dihydro-1λ5-phosphole 1-oxide
- English name
- 3-Methyl-1-phenyl-2-phospholene 1-oxide
- Molecular formula
- C11H13OP
- Molecular weight
- 192.19
Names & synonyms
707-61-93-Methyl-1-phenyl-2-phospholene 1-oxide3-Methyl-1-phenyl-2-phospholene-1-oxide2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole 1-oxide1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxideDTXSID0051497EINECS 211-901-5NSC 107634BRN 0609223DTXCID8031025RefChem:79914211-901-5
Show more names
3-Methyl-1-Phenyl-23-methyl-1-phenyl-2-phospholen1-oxide3-Methyl-1-Phenyl-2-Phosphelene 1-Oxide1-Phenyl-3-methyl-4,5-dihydro-1H-phosphole 1-oxide4-METHYL-1-PHENYL-2,3-DIHYDRO-1H-1LAMBDA5-PHOSPHOL-1-ONE-2-phosphoLene 1-Oxide4-methyl-1-phenyl-2,3-dihydro-13-METHYL-1-PHENYL-2-PHOSPHOLENE OXIDE
YMKWWHFRGALXLE-UHFFFAOYSA-N4-Methyl-1-phenyl-2,3-dihydro-1H-phosphole 1-oxideMFCD000145184-methyl-1-phenyl-2,3-dihydro-1lambda5-phosphole 1-oxide2-Phospholene, 3-methyl-1-phenyl-, 1-oxideC11H13OP4-methyl-1-phenyl-2,3-dihydrophosphole 1-oxide2,3-Dihydro-4-methyl-1-phenyl-1H-phosphole, 1-oxide
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 261
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Collision Cross Section141.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0051497]
Physicochemical properties
- Melting point
- 58 · 58-62 °C
- Boiling point
- 150 °C/0.15 · 150 °C/0.15 mmHg (lit.)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- refractive index
- 20 · n20/D 1.5707(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- solubility
- Soluble in polar solvents.
- form
- Lumps
- color
- White to cream
- Sensitive
- Hygroscopic
- BRN
- 609223 · 609223
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
This chemical does not meet GHS hazard criteria for 0.6% (1 of 165) of reports.
Warning
H302+H312+H332 (63%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 165 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (99.4%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SZ6105100
- hs_code
- 2931499090
- risk_code
- 20/21/22-36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-Phosphole, 2,3-dihydro-4-methyl-1-phenyl-, 1-oxide: ACTIVE
Applications
Uses3-Methyl-1-phenyl-2-phospholene 1-oxide is used as a catalyst for intramolecular aza-wittig cyclization reactions and polymerization reactions. It is a reactant used for the preparation of phospha sugars and their radical bromination derivatives as anticancer agents.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司
Related reactions
3 records
Compound notes
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