Basic information
- CAS
119-95-9- Standard SMILES
Cc1cccc(N(CCO)CCC#N)c1- InChIKey
OSNNWHRYDJYFJL-UHFFFAOYSA-N- Molecular formula
- C12H16N2O
- Average molar mass
- 204.27 g/mol
- Monoisotopic mass
- 204.12626313
Names & identifiers
- Preferred name
- Propanenitrile, 3-((2-hydroxyethyl)(3-methylphenyl)amino)-
- IUPAC
- 3-[N-(2-hydroxyethyl)-3-methylanilino]propanenitrile
- English name
- N-(2-CYANOETHYL)-N-(2-HYDROXYETHYL)-M-TOLUIDINE
- Molecular formula
- C12H16N2O
- Molecular weight
- 204.27
Names & synonyms
Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]-3-(N-(2-Hydroxyethyl)-m-toluidino)propionitrileN-(2-Hydroxyethyl)-N-(2-cyanoethyl)-m-toluidineEINECS 204-360-1NSC 329205Propanenitrile, 3-((2-hydroxyethyl)(3-methylphenyl)amino)-DTXSID80595023-[n-(2-hydroxyethyl)-m-toluidino]propiononitrile3-(N-(2-Hydroxyethyl)-m-toluidino)propiononitrile3-[N-(2-Hydroxyethyl)-m-toluidino]propionitrilePropionitrile, 3-(N-(2-hydroxyethyl)-m-toluidino)-Propionitrile, 3-[N-(2-hydroxyethyl)-m-toluidino]-
Show more names
N-(2-CYANOETHYL)-N-(N-Cyano-N-hydroxy-m-toluidineN-CYANOETHYL-N-HYDROXYETHYL-M-TOLUIDINEN-CYANOETHYL-N-HYDROXYETHYL-3-TOLUIDINEN-hydroxyethyl-n-cyanoethyl-m-toluidine3-((2-HYDROXYETHYL)(3-METHYLPHENYL)AMINO3-((2-HYDROXYETHYL)(3-METHYLPHENYL)AMIN&3-[N-(2-Hydroxyethyl)-m-toluidino]propion3-methyl-N-hydroxyethyl-N-cyanoethylaniline3-Methyl-N-hydfoxyethyl-N-cyanoethylaniline
RefChem:869035DTXCID3033480Propionitrile, 3-(N-(2-hydroxyethyl)-m-toluidino)-(8CI)204-360-1119-95-93-((2-Hydroxyethyl)(m-tolyl)amino)propanenitrileN-(2-Cyanoethyl)-N-(2-hydroxyethyl)-m-toluidine3-[(2-hydroxyethyl)(3-methylphenyl)amino]propanenitrile
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 47.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 221
Physicochemical properties
- Boiling point
- 332 °C · 332 °C(lit.)
- Density
- 1.05 g/mL · 1.05 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.564(lit.)
- Flash point
- 110 °C · 110 °C
- pka
- 14.57 · 14.57±0.10(Predicted)
- InChI
- InChI=1S/C12H16N2O/c1-11-4-2-5-12(10-11)14(8-9-15)7-3-6-13/h2,4-5,10,15H,3,7-9H2,1H3
- InChIKey
- OSNNWHRYDJYFJL-UHFFFAOYSA-N
- SMILES
- C(#N)CCN(CCO)C1=CC=CC(C)=C1
- CAS DataBase Reference
- 119 · 119-95-9(CAS DataBase Reference)
- FDA UNII
- 9 XC72FT · YYR9XC72FT
- EPA Substance Registry System
- 3 · Propanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]- (119-95-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary 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]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P264-P270-P280-P362-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-[(2-hydroxyethyl)(3-methylphenyl)amino]-: INACTIVE
Suppliers72 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
安徽合诺生物科技有限公司0555-2761852
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
广东方信生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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