[ CAS No. 2012-29-5 ] {[proInfo.proName]}

Name: 2012-29-5|2,4-Diiodophenol|95%
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3d Animation Molecule Structure of 2012-29-5

Structure of 2012-29-5 * Storage: {[proInfo.prStorage]}

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COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 2012-29-5 ]

Product Details of [ 2012-29-5 ]

CAS No. :	2012-29-5	MDL No. :	MFCD01707535
Formula :	C₆H₄I₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DAHRRUMUNVQEOB-UHFFFAOYSA-N
M.W :	345.90	Pubchem ID :	72858
Synonyms :

Calculated chemistry of [ 2012-29-5 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.9
TPSA :	20.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0179 mg/ml ; 0.0000518 mol/l
Class :	Moderately soluble
Log S (Ali) :	-2.95
Solubility :	0.384 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0714 mg/ml ; 0.000207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

Safety of [ 2012-29-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2012-29-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 2012-29-5 ]
Downstream synthetic route of [ 2012-29-5 ]

[ 2012-29-5 ] Synthesis Path-Upstream 1~1

1
[ 106-48-9 ]
[ 2012-29-5 ]
[ 71643-66-8 ]

Reference： [1] Synthetic Communications, 2012, vol. 42, # 16, p. 2407 - 2414

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P234	Keep only in original container.
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P403	Store in a well-ventilated place.
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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Yield	Reaction Conditions	Operation in experiment
86%	With sodium hypochlorite; sodium iodide; sodium hydroxide In methanol at 0℃; for 2.33333h;
66%	With iodine; sodium hydroxide In methanol at 0℃; for 2.08333h; Inert atmosphere;
	With iodine In water Ambient temperature; in phosphate buffer containing I₃^(1-), other pH, buffer and reactant concentration;

Yield	Reaction Conditions	Operation in experiment
	With chlorine; acetic acid at 20℃; Erwaermen des Reaktionsgemisches auf 80grad;
	With sulfuryl dichloride; acetic acid
	Multi-step reaction with 2 steps 1: CCl₄; chlorine

Yield	Reaction Conditions	Operation in experiment
86%	Stage #1: p-Iodophenol With ammonium iodide In methanol at 0℃; for 0.0333333h; Stage #2: With potassium phosphate In methanol for 0.0833333h;
	With sulfuric acid at -10℃;
	With iodine In water Ambient temperature; in phosphate buffer containing I₃^(1-), other pH, buffer and reactant concentration;

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; zinc
	With lithium aluminium tetrahydride In diethyl ether for 2h; Heating;

[ CAS No. 2012-29-5 ] {[proInfo.proName]}

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