Basic information
- CAS
94-21-3- Standard SMILES
CN(CCC#N)c1ccc(C=O)cc1- InChIKey
DNRTTXXWWAKULZ-UHFFFAOYSA-N- Molecular formula
- C11H12N2O
- Average molar mass
- 188.23 g/mol
- Monoisotopic mass
- 188.09496301
Names & identifiers
- Preferred name
- Propanenitrile, 3-[(4-formylphenyl)methylamino]-
- IUPAC
- 3-(4-formyl-N-methylanilino)propanenitrile
- English name
- 4-[(2-Cyanoethyl)methylamino]benzaldehyde
- Molecular formula
- C11H12N2O
- Molecular weight
- 188.23
Names & synonyms
94-21-34-[(2-Cyanoethyl)methylamino]benzaldehyde4-((2-Cyanoethyl)methylamino)benzaldehydeEINECS 202-315-0Propanenitrile, 3-[(4-formylphenyl)methylamino]-Propanenitrile, 3-((4-formylphenyl)methylamino)-3-((4-Formylphenyl)methylamino)propiononitrile3-[(4-Formylphenyl)methylamino]propiononitrileRefChem:869069Propanenitrile, 3-(4-formylphenyl)methylamino-202-315-03-((4-Formylphenyl)(methyl)amino)propanenitrile
Show more names
4-[(2-Cyanoethyl)metP-CYANETHYLMETHYLAMINOBENZALDEHYDE3-((4-FORMLPHENYL)METHYLAMINO) PROPIONIT4-[(2-Cyanoethyl)aminomethyl]benzaldehydeN-Cyanoethyl-N-Methyl-4-Aminobenzaldehyde4-[Methyl(2-cyanoethyl)amino]benzaldehydeN-METHYL-N-CYANOETHYL-4-AMINO BENZALDEHYDE
3-[(4-Formylphenyl)(Methyl)Amino]Propanenitrile3-(4-formyl-N-methylanilino)propanenitrileN-Methyl-N-cyanoethyl-p-amino benzaldehydeMFCD00021067N-Methyl-N-cyanoethyl-p-aminobenzaldehyde4-[N-METHYL-N-(CYANOETHYL)]AMINOBENZALDEHYDESCHEMBL538121DTXSID80861691
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 70 · 70-74 °C (lit.)
- Boiling point
- 387.1 · 387.1±27.0 °C(Predicted)
- Density
- 1.137 · 1.137±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 1.22 · 1.22±0.50(Predicted)
- InChI
- 1S/C11H12N2O/c1-13(8-2-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,8H2,1H3
- InChIKey
- DNRTTXXWWAKULZ-UHFFFAOYSA-N
- SMILES
- CN(CCC#N)c1ccc(C=O)cc1
- CAS DataBase Reference
- 94 · 94-21-3(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Propanenitrile, 3-[(4-formylphenyl)methylamino]- (94-21-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
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 0.7% (1 of 153) of reports.
Warning
H302 (31.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 153 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Propanenitrile, 3-[(4-formylphenyl)methylamino]-
Propanenitrile, 3-(4-formylphenyl)methylamino-: 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 (31.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-[(4-formylphenyl)methylamino]-: ACTIVE
Applications
Uses4-[(2-Cyanoethyl)methylamino]benzaldehyde is used for synthesizing cationic dyes.
Upstream & downstream products
Downstream products
Suppliers51 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
Syntechem Co.,Ltd[email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
上海拓克化学科技有限公司+86-021-69895597 13776836200 +86-13776836200 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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