3-Acetamidophenol - CAS 621-42-1

Catalog:	BB031437
Product Name:	3-Acetamidophenol
CAS:	621-42-1
Synonyms:	N-(3-hydroxyphenyl)acetamide

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	N-(3-hydroxyphenyl)acetamide
Description:	3-Acetamidophenol (CAS# 621-42-1) is the ortho-regioisomer of Acetaminophen (A161220), an over-the-counter analgesic and antipyretic agent (1,2).
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	CC(=O)NC1=CC(=CC=C1)O
InChI:	InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
InChI Key:	QLNWXBAGRTUKKI-UHFFFAOYSA-N
Boiling Point:	382.6 °C at 760 mmHg
Melting Point:	406 °F
Purity:	95 %
Density:	1.249 g/cm³
Solubility:	less than 1 mg/mL at 72 °F
Appearance:	Light gray solid.
MDL:	MFCD00002263
LogP:	1.42360

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PMID	Publication Date	Title	Journal
26056430	20150101	p53 Contributes to Differentiating Gene Expression Following Exposure to Acetaminophen and Its Less Hepatotoxic Regioisomer Both In Vitro and In Vivo	Gene regulation and systems biology
24038040	20140901	Proteomic profiling in incubation medium of mouse, rat and human precision-cut liver slices for biomarker detection regarding acute drug-induced liver injury	Journal of applied toxicology : JAT
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
22613176	20120801	Covalent modification and time-dependent inhibition of human CYP2E1 by the meta-isomer of acetaminophen	Drug metabolism and disposition: the biological fate of chemicals
22187249	20120101	Gene expression in rat hearts following oral administration of a single hepatotoxic dose of acetaminophen	Yonsei medical journal

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Related Functional Groups

Oxygen Compounds

[134769-80-5]
3-Methylphenylacetaldehyde dimethyl acetal
[52378-69-5]
Diethyl trans-cinnamylphosphonate
[1263034-11-2]
[(2-Azido-3-hexadecoxypropoxy)-diphenylmethyl]benzene
[5333-45-9]
1,2,3,5-Tetramethoxybenzene
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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

Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.063328530
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	49.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7