4-(1H-Pyrazol-1-yl)benzaldehyde - CAS 99662-34-7

Name: 4-(1H-Pyrazol-1-yl)benzaldehyde
Brand: BOC Sciences
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Catalog:	BB042325
Product Name:	4-(1H-Pyrazol-1-yl)benzaldehyde
CAS:	99662-34-7
Synonyms:	4-(1-pyrazolyl)benzaldehyde; 4-pyrazol-1-ylbenzaldehyde

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-pyrazol-1-ylbenzaldehyde
Description:	4-(1H-Pyrazol-1-yl)benzaldehyde (CAS# 99662-34-7) is a useful research chemical.
Molecular Weight:	172.18
Molecular Formula:	C10H8N2O
Canonical SMILES:	C1=CN(N=C1)C2=CC=C(C=C2)C=O
InChI:	InChI=1S/C10H8N2O/c13-8-9-2-4-10(5-3-9)12-7-1-6-11-12/h1-8H
InChI Key:	PPGRDLZPSDHBIC-UHFFFAOYSA-N
Boiling Point:	310.1 °C at 760 mmHg
Melting Point:	82-83 °C
Purity:	95 %
Density:	1.153 g/cm³
Solubility:	9.2 [ug/mL] (The mean of the results at pH 7.4)
LogP:	1.68480

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113511977-A	Method for preparing alpha-branched secondary amine compound by adopting photocatalytic multi-component Petasis reaction	20210425
WO-2021078132-A1	Inhibitors of mtor-mediated induction of autophagy	20191021
WO-2020168939-A1	Heterocyclic compound, pharmaceutical composition comprising same, preparation method therefor, and use thereof	20190219
CN-113316578-A	Heterocyclic compounds, pharmaceutical compositions containing them, processes for their preparation and their use	20190219
WO-2019191189-A1	Compounds as modulators of tlr2 signaling	20180327

Complexity:	176
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.063662883
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.063662883
Rotatable Bond Count:	2
Topological Polar Surface Area:	34.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7