3-Phosphonopropionic acid
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Basic information
- CAS
5962-42-5- Standard SMILES
O=C(O)CCP(=O)(O)O- InChIKey
NLBSQHGCGGFVJW-UHFFFAOYSA-N- Molecular formula
- C3H7O5P
- Average molar mass
- 154.06 g/mol
- Monoisotopic mass
- 154.00310995
Overview
structure
Names & identifiers
- Preferred name
- 3-Phosphonopropionic acid
- IUPAC
- 3-phosphonopropanoic acid
- English name
- 3-PHOSPHONOPROPIONIC ACID
- Molecular formula
- C3H7O5P
- Molecular weight
- 154.06
Names & synonyms
3-Phosphonopropionic acid5962-42-5Propanoic acid, 3-phosphono-beta-Phosphonopropionic acidCEPA cpdcarboxyethylphosphonic acidDTXSID3064069RefChem:567950DTXCID6042656227-738-83-phosphonopropanoic acid2-CARBOXYETHYLPHOSPHONIC ACID
Show more names
PHOSPHONOPROPIONICACID3-phosphono-propanoicaci3-PhosphonopropionicAcid>3-Phosphonopropionicacid,94%3-Phosphonopropanoic acid 5GR
1iigEINECS 227-738-8(2-Carboxyethyl)phosphonic Acid8DM1R7808M3-phosphopropionateMFCD00002770CHEMBL1088324UNII-8DM1R7808M
Database identifiers
- CAS
5962-42-5- PubChem CID
- 1682
- DTXSID
DTXSID3064069- ChEMBL
CHEMBL1088324- UNII
- 8DM1R7808M
- EC Number
- 227-738-8
- Nikkaji
- J223.912D
Properties
Computed structural propertiesFilling in
- XLogP
- -2.1
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 459.8 · 459.8±47.0 °C(Predicted)
- Density
- 1.677 · 1.677±0.06 g/cm3(Predicted)
- refractive index
- 1.518 · 1.5180 (estimate)
- Flash point
- 150 °C · 150 °C
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 2.16 · 2.16±0.10(Predicted)
- form
- Powder
- color
- White
- Water Solubility
- 328 g/L · 328g/L(20 ºC)
- BRN
- 1768923 · 1768923
- InChI
- 1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
- InChIKey
- NLBSQHGCGGFVJW-UHFFFAOYSA-N
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 44% (37 of 84) of reports.
Danger
H314 (56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 84 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Propanoic acid, 3-phosphono-
Hazard Classes and CategoriesSkin Corr. 1B (56%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UA2558437
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29319090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanoic acid, 3-phosphono-: ACTIVE
Applications
Uses3-Phosphonopropionic acid was used to functionalize the bulk phosphate glass surface.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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