trans-3-Nitrocinnamic acid - CAS 555-68-0
Catalog: |
BB029089 |
Product Name: |
trans-3-Nitrocinnamic acid |
CAS: |
555-68-0 |
Synonyms: |
(E)-3-(3-nitrophenyl)prop-2-enoic acid |
IUPAC Name: | (E)-3-(3-nitrophenyl)prop-2-enoic acid |
Description: | trans-3-Nitrocinnamic acid (CAS# 555-68-0) is a useful research chemical. |
Molecular Weight: | 193.16 |
Molecular Formula: | C9H7NO4 |
Canonical SMILES: | C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)O |
InChI: | InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+ |
InChI Key: | WWXMVRYHLZMQIG-SNAWJCMRSA-N |
Boiling Point: | 372.1 °C at 760 mmHg |
Density: | 1.411 g/cm3 |
Appearance: | Off-white odorless powder |
MDL: | MFCD00007277 |
LogP: | 2.21580 |
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 |
Publication Number | Title | Priority Date |
WO-2020168148-A1 | Substituted bicyclic compounds as farnesoid x receptor modulators | 20190215 |
WO-2020168149-A1 | Substituted amide compounds useful as farnesoid x receptor modulators | 20190215 |
WO-2020168152-A2 | Substituted amide compounds useful as farnesoid x receptor modulators | 20190215 |
CN-108440309-A | A kind of preparation method of 3-aminophenylacetylene | 20180409 |
CN-108440309-B | Preparation method of m-aminophenylacetylene | 20180409 |
PMID | Publication Date | Title | Journal |
21167710 | 20110501 | Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A) | Bioorganic & medicinal chemistry letters |
19368353 | 20090422 | Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides | Journal of agricultural and food chemistry |
15464616 | 20041001 | Esters, amides and substituted derivatives of cinnamic acid: synthesis, antimicrobial activity and QSAR investigations | European journal of medicinal chemistry |
Complexity: | 256 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 193.03750770 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.03750770 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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