3-Anilino-2-(3,4,5,-trimethoxybenzyl)acrylonitrile, (Z)-
Basic information
- CAS
30078-48-9- Standard SMILES
COc1cc(C/C(C#N)=C/Nc2ccccc2)cc(OC)c1OC- InChIKey
LMGNGGBSQVPQCO-SQFISAMPSA-N- Molecular formula
- C19H20N2O3
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.1473925
Names & identifiers
- Preferred name
- 3-Anilino-2-(3,4,5,-trimethoxybenzyl)acrylonitrile, (Z)-
- IUPAC
- (Z)-3-anilino-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
Names & synonyms
30078-48-95Q95C8RK373-Anilino-2-(3,4,5,-trimethoxybenzyl)acrylonitrile3-(phenylamino)-2-(3,4,5-trimethoxybenzyl)prop-2-enenitrile3-Anilino-2-(3,4,5,-trimethoxybenzyl)acrylonitrile, (Z)-TRIMETHOPRIM IMPURITY I (Z) [EP IMPURITY]BENZENEPROPANENITRILE, 3,4,5-TRIMETHOXY-.ALPHA.-((PHENYLAMINO)METHYLENE)-TRIMETHOPRIM IMPURITY I (Z) (EP IMPURITY)RefChem:198240BENZENEPROPANENITRILE, 3,4,5-TRIMETHOXY-ALPHA-((PHENYLAMINO)METHYLENE)-3-(Phenylamino)-2-(3,4,5-trimethoxybenzyl)acrylonitrileTrimethoprim EP Impurity I
Show more names
(Z)-3-anilino-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile(Z)-3-(Phenylamino)-2-(3,4,5-trimethoxybenzyl)acrylonitrileMFCD00269911EINECS 250-033-13-(phenylamino)-2-(3,4,5-trimethoxybenzyl)prop-2enenitrileUNII-5Q95C8RK37LMGNGGBSQVPQCO-SQFISAMPSA-NG74907
Database identifiers
- CAS
30078-48-9- PubChem CID
- 3035337
- UNII
- 5Q95C8RK37
- EC Number
- 250-033-1
- Nikkaji
- J249.916I
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 63.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 437
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 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…