Ethyl 4-nitrocinnamate, predominantly trans - CAS 953-26-4
Catalog: |
BB041686 |
Product Name: |
Ethyl 4-nitrocinnamate, predominantly trans |
CAS: |
953-26-4 |
Synonyms: |
ethyl (E)-3-(4-nitrophenyl)prop-2-enoate |
IUPAC Name: | ethyl (E)-3-(4-nitrophenyl)prop-2-enoate |
Description: | Ethyl 4-nitrocinnamate, predominantly trans (CAS# 953-26-4 ) is a useful research chemical. |
Molecular Weight: | 221.21 |
Molecular Formula: | C11H11NO4 |
Canonical SMILES: | CCOC(=O)C=CC1=CC=C(C=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3/b8-5+ |
InChI Key: | PFBQVGXIMLXCQB-VMPITWQZSA-N |
Boiling Point: | 326.6 ℃ at 760 mmHg |
Density: | 1.237 g/cm3 |
MDL: | MFCD00007380 |
LogP: | 2.69430 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | 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 |
Signal Word: | Warning |
Complexity: | 274 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 221.06880783 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 221.06880783 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 72.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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