4-Chloro-3-nitrobenzyl alcohol - CAS 55912-20-4
Catalog: |
BB029216 |
Product Name: |
4-Chloro-3-nitrobenzyl alcohol |
CAS: |
55912-20-4 |
Synonyms: |
(4-chloro-3-nitrophenyl)methanol |
IUPAC Name: | (4-chloro-3-nitrophenyl)methanol |
Description: | 4-Chloro-3-nitrobenzyl alcohol (CAS# 55912-20-4) is used as a reactant in the preparation of benzimidazole sulfonamides as oral S1P1 receptor antagonists. |
Molecular Weight: | 187.58 |
Molecular Formula: | C7H6ClNO3 |
Canonical SMILES: | C1=CC(=C(C=C1CO)[N+](=O)[O-])Cl |
InChI: | InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-3,10H,4H2 |
InChI Key: | QLLRQJDSYJIXTN-UHFFFAOYSA-N |
Boiling Point: | 347.6 °C at 760 mmHg |
Density: | 1.476 g/cm3 |
Appearance: | Needles |
MDL: | MFCD00007086 |
LogP: | 2.26370 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P391, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2020221380-A1 | Selective ligands of human constitutive androstane receptor | 20190430 |
CN-106045802-A | Preparation method of alicyclic and aromatic-aliphatic chloroformate | 20160620 |
WO-2015076684-A1 | 4-amino-3,5-dimethyl-4h-1,2,4-triazole derivatives, method of preparation thereof, a pharmaceutical compound containing the same and use thereof | 20131120 |
US-2014371238-A1 | Compounds and methods for the treatment of cystic fibrosis | 20130313 |
US-2017313659-A1 | Compounds and methods for the treatment of cystic fibrosis | 20130313 |
Complexity: | 171 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 187.0036207 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 187.0036207 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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