Basic information
- CAS
4542-47-6- Standard SMILES
N#CCCN1CCOCC1- InChIKey
WXVKGHVDWWXBJX-UHFFFAOYSA-N- Molecular formula
- C7H12N2O
- Average molar mass
- 140.18 g/mol
- Monoisotopic mass
- 140.09496301
Names & identifiers
- Preferred name
- 4-Morpholinepropanenitrile
- IUPAC
- 3-morpholin-4-ylpropanenitrile
- English name
- 3-(4-Morpholino)propionitrile
- Molecular formula
- C7H12N2O
- Molecular weight
- 140.18
Names & synonyms
4542-47-64-Morpholinepropanenitrilebeta-MorpholinopropionitrileCyanoethylmorpholine4-MorpholinepropionitrilePropionitrile, 3-morpholino-3-MorpholinopropiononitrileEINECS 224-894-9NSC 20547NSC 41718AI3-13188DTXSID6063515
Show more names
AKOS 89997MORPHOLINOPROPIONITRILEN-(2-Cyanethyl)morpholineβ-Morpholinopropionitrileb-MorpholinopropionitrileN-(2-CYANOETHYL)MORPHOLINE3-MORPHLINEPROPIONONITRILE
RefChem:525779DTXCID5040413224-894-9InChI=1/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H3-(4-Morpholino)propionitrile3-morpholin-4-ylpropanenitrile3-Morpholinopropionitrile3-morpholinopropanenitrile
Database identifiers
- CAS
4542-47-6- PubChem CID
- 78298
- DTXSID
DTXSID6063515- ChEMBL
CHEMBL1193603- UNII
- SFH9ZX5N5Q
- EC Number
- 224-894-9
- Nikkaji
- J24.522D
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 36.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Melting point
- 20 · 20-21°C
- Boiling point
- 106 · 106-109°C 7mm
- Density
- 1 · 1,037 g/cm3
- refractive index
- 1.472 · 1.4720
- Flash point
- 110 °C · >110°C
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform, DCM, Ethyl Acetate
- pka
- 5.9 · 5.90±0.10(Predicted)
- Appearance
- Colorless to light yellow Liquid
- BRN
- 110425 · 110425
- CAS DataBase Reference
- 4542 · 4542-47-6(CAS DataBase Reference)
- FDA UNII
- 9 ZX5N5Q · SFH9ZX5N5Q
- EPA Substance Registry System
- 4 · 4-Morpholinepropanenitrile (4542-47-6)
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- ridadr
- UN3276
- hs_code
- 2934.99.9001
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H227-H302+H312+H332-H315-H319-H302-H312-H331
- Precautionary statements
- P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information4-Morpholinepropanenitrile: ACTIVE
Applications
Usesb-Morpholinopropionitrile is an intermediate in the synthesis of Trimethoprim (T795615), an antibacterial agent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers53 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Related reactions
5 records
Compound notes
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