3-(Dimethylamino)phenol - CAS 99-07-0

Name: 3-(Dimethylamino)phenol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3-(dimethylamino)phenol
Description:	Intermediate in the preparation of enantiomerically pure Aprepitant diastereomers and derivatives.
Molecular Weight:	137.18
Molecular Formula:	C8H11NO
Canonical SMILES:	CN(C)C1=CC(=CC=C1)O
InChI:	InChI=1S/C8H11NO/c1-9(2)7-4-3-5-8(10)6-7/h3-6,10H,1-2H3
InChI Key:	MESJRHHDBDCQTH-UHFFFAOYSA-N
Boiling Point:	266.5 °C at 760 mmHg
Melting Point:	80-85 °C
Purity:	> 97 %
Density:	1.089 g/cm³
Solubility:	less than 0.1 mg/mL at 68 °F
Appearance:	Needles (from ligroin) or a dark gray solid.
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
LogP:	1.45820

GHS Hazard Statement:	H302 (14.89%): 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, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
RU-2747027-C1	Method for producing mixture of 4(or 5)-nitrotetraethylrodamines	20201023
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PMID	Publication Date	Title	Journal
25178734	20150501	Protective effects of ascorbic acid against the genetic and epigenetic alterations induced by 3,5-dimethylaminophenol in AA8 cells	Journal of applied toxicology : JAT
21801146	20110901	4-Aryl-4H-chromene-3-carbonitrile derivatives: evaluation of Src kinase inhibitory and anticancer activities	Medicinal chemistry (Shariqah (United Arab Emirates))
20677317	20100903	Design, synthesis, and biological evaluation of coumarin derivatives tethered to an edrophonium-like fragment as highly potent and selective dual binding site acetylcholinesterase inhibitors	ChemMedChem
21589763	20100101	Synthesis and cytotoxic activity of some 2-amino-4-aryl-3-cyano-7-(dimethylamino)-4H-chromenes	Research in pharmaceutical sciences
19606815	20090819	Practical synthesis of isomerically pure 5- and 6-carboxytetramethylrhodamines, useful dyes for DNA probes	Bioconjugate chemistry

Complexity:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	137.084063974
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	137.084063974
Rotatable Bond Count:	1
Topological Polar Surface Area:	23.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6