4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid

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Product Information

Molecular Formula:
C13H13NO2S2
Molecular Weight:
279.38
Description
Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerization.
Synonyms
4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid; Pentanoic acid, 4-cyano-4-[(phenylthioxomethyl)thio]-
IUPAC Name
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid
Canonical SMILES
CC(CCC(=O)O)(C#N)SC(=S)C1=CC=CC=C1
InChI
InChI=1S/C13H13NO2S2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChI Key
YNKQCPNHMVAWHN-UHFFFAOYSA-N
Boiling Point
473.01 ℃ at 760 mmHg
Melting Point
94-98 ℃
Flash Point
>230 °F
Purity
95 %
Density
1.309 g/cm3
Appearance
White to light yellow to light red powder to crystal
Storage
0-10 ℃
Refractive Index
n20/D 1.696

Safety Information

Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
Signal Word
Warning

Computed Properties

XLogP3
2.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
279.03877100 g/mol
Monoisotopic Mass
279.03877100 g/mol
Topological Polar Surface Area
119Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
368
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-114133467-A Unsaturated esterified monomer and ester low-bleeding polycarboxylate superplasticizer and preparation method thereof 2021-12-16
CN-113980203-A Polycarboxylate superplasticizer with controllable structure based on EPEG polyether macromonomer and preparation method thereof 2021-11-22
CN-114014993-A Preparation method of low-temperature polymerization high-performance polycarboxylate superplasticizer 2021-11-16
CN-113880987-A Inorganic filler macromolecule modifier for rubber, preparation method thereof, modified inorganic filler and application 2021-10-09
CN-113683737-A Polymer fluorescent probe, preparation method and application thereof 2021-08-24
CN-113831485-A Environment-friendly VP segmented copolymer and preparation method and application thereof 2021-08-16
CN-113461869-A Metal organic framework-calcium carbonate composite crystal material and preparation method thereof 2021-07-16
CN-113461869-B Metal organic framework-calcium carbonate composite crystal material and preparation method thereof 2021-07-16
CN-113444201-A Fluorescent sugar-containing polymer and preparation method thereof 2021-06-29
CN-113121765-A Alkyd resin material and preparation method and application thereof 2021-04-26

Literatures

PMID Publication Date Title Journal
18952446 2008-12-01 Substituted hippurates and hippurate analogs as substrates and inhibitors of peptidylglycine alpha-hydroxylating monooxygenase (PHM) Bioorganic & medicinal chemistry
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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