4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid - CAS 201611-92-9
Catalog: |
BB044036 |
Product Name: |
4-Cyano-4-(phenylcarbonothioylthio)pentanoic acid |
CAS: |
201611-92-9 |
Synonyms: |
4-Cyano-4-((phenylcarbonothioyl)thio)pentanoic acid; Pentanoic acid, 4-cyano-4-[(phenylthioxomethyl)thio]- |
IUPAC Name: | 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid |
Description: | Reversible Addition Fragmentation Chain Transfer (RAFT) Polymerization. |
Molecular Weight: | 279.38 |
Molecular Formula: | C13H13NO2S2 |
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 °C at 760 mmHg |
Melting Point: | 94-98 °C |
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 °C |
Refractive Index: | n20/D 1.696 |
GHS Hazard Statement: | H317 (97.44%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
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 |
Complexity: | 368 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 279.038771 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 279.038771 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 119 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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