2-Propylphenol - CAS 644-35-9

Catalog:	BB032466
Product Name:	2-Propylphenol
CAS:	644-35-9
Synonyms:	2-propylphenol

Technical Data

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Computed Properties

IUPAC Name:	2-propylphenol
Description:	2-Propylphenol (CAS# 644-35-9 ) is a useful research chemical.
Molecular Weight:	136.19
Molecular Formula:	C9H12O
Canonical SMILES:	CCCC1=CC=CC=C1O
InChI:	InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChI Key:	LCHYEKKJCUJAKN-UHFFFAOYSA-N
Boiling Point:	224-226 °C
Melting Point:	7 °C
Purity:	95 %
Density:	0.98 g/cm³
Solubility:	1039 mg/L at 25 °C (est)
Appearance:	Liquid
MDL:	MFCD00002251
LogP:	2.34470

Publication Number	Title	Priority Date
EP-3842469-A1	Material for forming organic film, method for forming organic film, patterning process, and compound	20191226
WO-2021127612-A1	Biomass-based pesticides and methods of making the same	20191219
EP-3835380-A1	Material for forming organic film, method for forming organic film, patterning process, and compound	20191212
US-2021181637-A1	Material for forming organic film, method for forming organic film, patterning process, and compound	20191212
WO-2021112260-A1	Polycarbonate/polyorganosiloxane copolymer and resin composition including said copolymer	20191206

PMID	Publication Date	Title	Journal
21495687	20110516	Paramagnetic oxotungsten(V) complexes containing the hydrotris(3,5-dimethylpyrazol-1-yl)borate ligand	Inorganic chemistry
19705287	20100401	Isolation and characterization of a novel 2-sec-butylphenol-degrading bacterium Pseudomonas sp. strain MS-1	Biodegradation
17343374	20070402	Synthesis, structural characterization, and multifrequency electron paramagnetic resonance studies of mononuclear thiomolybdenyl complexes	Inorganic chemistry
15865149	20050601	Propylphenols are metabolites in the anaerobic biodegradation of propylbenzene under iron-reducing conditions	Biodegradation
16866479	20050120	Roles of hydrophobic interaction in a volume phase transition of alkylacrylamide gel induced by the hydrogen-bond-driving alkylphenol binding	The journal of physical chemistry. B

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	90.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.088815002
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	136.088815002
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9