Basic information
- CAS
122775-18-2- Standard SMILES
[2H]C([2H])(O)C([2H])([2H])C#N- InChIKey
WSGYTJNNHPZFKR-VEPVEJTGSA-N- Molecular formula
- C3H5NO
- Average molar mass
- 75.1 g/mol
- Monoisotopic mass
- 75.06222077
Names & identifiers
- Preferred name
- 3-Hydroxypropionitrile-2,2,3,3-d4
- IUPAC
- 2,2,3,3-tetradeuterio-3-hydroxypropanenitrile
- English name
- 3-HYDROXYPROPIONITRILE-2,2,3,3-D4
- Molecular formula
- C3HD4NO
- Molecular weight
- 75.1
Names & synonyms
3-Hydroxypropionitrile-2,2,3,3-d4122775-18-2DTXSID60483017RefChem:279972DTXCID304338272,2,3,3-tetradeuterio-3-hydroxypropanenitrile3-?Hydroxy-propanenitrile-?2,?2,?3,?3-?d4SCHEMBL181525973-Hydroxy(~2~H_4_)propanenitrileAKOS0159111423-Hydroxypropionitrile-2,2,3,3-d4, 98 atom % D3-HYDROXYPROPIONONITRILE-2,2,3,3-D4
Database identifiers
- CAS
122775-18-2- PubChem CID
- 12263232
- DTXSID
DTXSID60483017- EC Number
- 694-179-8
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 51.2
Physicochemical properties
- Melting point
- -46 °C · -46 °C
- Boiling point
- 228 °C · 228 °C(lit.)
- Density
- 1.041 g/mL · 1.041 g/mL at 25 °C
- Flash point
- 113 °C · 113 °C
- InChI
- 1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2/i1D2,3D2
- InChIKey
- WSGYTJNNHPZFKR-VEPVEJTGSA-N
- SMILES
- [2H]C([2H])(O)C([2H])([2H])C#N
- UNSPSC Code
- 12352001 · 12352001
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 1
- rtecs
- MU5250000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Hydroxy-propanenitrile-2,2,3,3-d4 is an intermediate in synthesizing 3-Hydroxypropionic Acid-D4 Sodium Salt (H952482), a deuterium labelled analogue of 3-Hydroxypropionic Acid Sodium Salt (H952480), which is beta hydroxy acid derived from plants and crops such as corn. 3-Hydroxypropionic Acid is used in the preparation of acrylates and biodegradable polymer polyester.
Suppliers8 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
KANTO[email protected]
CLEARSYNTH LABS LTD.+91-22-45045900 · [email protected]
SIGMA—
C/D/N Isotopes[email protected]
SIGMAALDRICH—
Medical Isotopes[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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