trans-4-Chloro-3-nitrocinnamic acid - CAS 20797-48-2
Catalog: |
BB016306 |
Product Name: |
trans-4-Chloro-3-nitrocinnamic acid |
CAS: |
20797-48-2 |
Synonyms: |
(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid |
IUPAC Name: | (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid |
Description: | trans-4-Chloro-3-nitrocinnamic acid (CAS# 20797-48-2) is a useful research chemical. |
Molecular Weight: | 227.60 |
Molecular Formula: | C9H6ClNO4 |
Canonical SMILES: | C1=CC(=C(C=C1C=CC(=O)O)[N+](=O)[O-])Cl |
InChI: | InChI=1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)/b4-2+ |
InChI Key: | QBDALTIMHOITIU-DUXPYHPUSA-N |
Boiling Point: | 408.6 ℃ at 760 mmHg |
Melting Point: | 170-172 ℃ |
Purity: | 95 % |
Density: | 1.529 g/cm3 |
Appearance: | Little yellow crystal |
MDL: | MFCD00063311 |
LogP: | 2.86920 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 286 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 226.9985354 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 226.9985354 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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