4,5-Dimethylpyrrole-2-carboxylic Acid - CAS 4868-31-9
Catalog: |
BB066439 |
Product Name: |
4,5-Dimethylpyrrole-2-carboxylic Acid |
CAS: |
4868-31-9 |
Synonyms: |
4,5-Dimethyl-1H-pyrrole-2-carboxylic Acid |
IUPAC Name: | 4,5-dimethyl-1H-pyrrole-2-carboxylic acid |
Description: | 4,5-Dimethylpyrrole-2-carboxylic Acid is used in preparation of Acid Chlorination. |
Molecular Weight: | 139.15 |
Molecular Formula: | C7H9NO2 |
Canonical SMILES: | CC1=C(NC(=C1)C(=O)O)C |
InChI: | InChI=1S/C7H9NO2/c1-4-3-6(7(9)10)8-5(4)2/h3,8H,1-2H3,(H,9,10) |
InChI Key: | IIFXXJKOBINVPH-UHFFFAOYSA-N |
References: | Jackson, Anthony H., et al. Journal of the Chemical Society, 287-98 (1987). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/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: | 147 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 139.06332853 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 139.06332853 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 53.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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