Diisopropyl (cyanomethyl)phosphonate
Basic information
- CAS
21658-95-7- Standard SMILES
CC(C)OP(=O)(CC#N)OC(C)C- InChIKey
MQDIIJHQSUNBKA-UHFFFAOYSA-N- Molecular formula
- C8H16NO3P
- Average molar mass
- 205.19 g/mol
- Monoisotopic mass
- 205.08678037
Names & identifiers
- Preferred name
- Diisopropyl (cyanomethyl)phosphonate
- IUPAC
- 2-di(propan-2-yloxy)phosphorylacetonitrile
- English name
- Diisopropyl cyanomethylphosphonate, 97
- Molecular formula
- C8H16NO3P
- Molecular weight
- 205.19
Names & synonyms
21658-95-7Diisopropyl (cyanomethyl)phosphonateDIISOPROPYL CYANOMETHYLPHOSPHONATE58264-04-3DTXSID50176042EINECS 244-511-9Bis(1-methylethyl) P-(cyanomethyl)phosphonateRefChem:587855DTXCID7098533244-511-9633-451-22-di(propan-2-yloxy)phosphorylacetonitrile
Show more names
Diisopropyl cyanomethylphosphonate, 97Diisopropyl cyanomethylphosphonate 97%2-DIPROPAN-2-YLOXYPHOSPHORYLACETONITRILEPhosphonic acid, methyl-, 1-cyano-1-methylethyl 1-methylethyl ester (9CI)
bis(propan-2-yl) (cyanomethyl)phosphonateXK5YRB8PTCMFCD000098122-DiisopropoxyphosphorylacetonitrilePhosphonic acid, P-(cyanomethyl)-, bis(1-methylethyl) esterCyanomethylphosphonic acid diisopropyl esterDiisopropyl Phosphonoacetonitrile; (Cyanomethyl)phosphonic Acid Diisopropyl Ester; (Cyanomethyl)phosphonic Acid Bis(1-methylethyl) EsterUNII-XK5YRB8PTC
Database identifiers
- CAS
21658-95-7、58264-04-3- PubChem CID
- 88997
- DTXSID
DTXSID50176042- UNII
- XK5YRB8PTC
- EC Number
- 244-511-9、633-451-2
- Nikkaji
- J225.406I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Other Toxic Gases & Vapors
Physical DescriptionColorless or pale yellow liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 108 · 108-110°C 0,08mm
- Density
- 1 · 1,039 g/cm3
- Flash point
- 110 °C · >110°C
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 314 · H314-H311-H301-H331
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501
- Risk Statements
- 26 · 26/27/28-34
- Safety Statements
- 26 · 26-36/37/39-45
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Highly toxic by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- ridadr
- 2927
- hs_code
- 29269095
- risk_code
- 26/27/28-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1(a)
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Related reactions
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Compound notes
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