4-(2-Chloroacetamido)benzoic acid - CAS 4596-39-8
Catalog: |
BB026040 |
Product Name: |
4-(2-Chloroacetamido)benzoic acid |
CAS: |
4596-39-8 |
Synonyms: |
4-[(2-chloroacetyl)amino]benzoic acid |
IUPAC Name: | 4-[(2-chloroacetyl)amino]benzoic acid |
Description: | 4-(2-Chloroacetamido)benzoic acid (CAS# 4596-39-8) is a useful research chemical. |
Molecular Weight: | 213.62 |
Molecular Formula: | C9H8ClNO3 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)O)NC(=O)CCl |
InChI: | InChI=1S/C9H8ClNO3/c10-5-8(12)11-7-3-1-6(2-4-7)9(13)14/h1-4H,5H2,(H,11,12)(H,13,14) |
InChI Key: | FNXAWVZXABMYRM-UHFFFAOYSA-N |
Boiling Point: | 468.8 °C at 760 mmHg |
Density: | 1.458 g/cm3 |
MDL: | MFCD00239393 |
LogP: | 1.63510 |
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-2019058132-A1 | HETEROCYCLYL SUBSTITUTED PYRROLOPYRIDINES AS INHIBITORS OF KINASE CDK12 | 20170922 |
EP-3684776-A1 | Heterocyclyl substituted pyrrolopyridines that are inhibitors of the cdk12 kinase | 20170922 |
US-2020247824-A1 | Heterocyclyl substituted pyrrolopyridines that are inhibitors of the cdk12 kinase | 20170922 |
US-2015065707-A1 | Carboxylic acid type water-soluble sulfur dye | 20111223 |
US-9193696-B2 | Carboxylic acid type water-soluble sulfur dye | 20111223 |
Complexity: | 224 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.0192708 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.0192708 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 66.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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