NSC403328(CAS No. 7...

NSC403328(CAS No. 710-37-2)

NSC403328(CAS No. 710-37-2)

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NSC403328 710-37-2 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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Details:

【Name】
NSC403328
【CAS Registry number】
710-37-2
【Synonyms】
NSC403299
AC1NTORZ
AC1Q5TA0
NSC403328
NSC-403299
NSC-403328
3-[(4-methylphenyl)sulfanyl]prop-2-enoic acid
(E)-3-(4-methylphenyl)sulfanylprop-2-enoic acid
710-37-2
710-38-3
【Molecular Formula】
C10H10O2S (Products with the same molecular formula)
【Molecular Weight】
194.2502
【Inchi】
InChI=1S/C10H10O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
【InChIKey】
VKDXMULQZDVYFG-VOTSOKGWSA-N
【Canonical SMILES】
CC1=CC=C(C=C1)SC=CC(=O)O
【Isomers smiles】
CC1=CC=C(C=C1)S/C=C/C(=O)O
Chemical and Physical Properties
【Density】
1.23g/cm3
【Boiling Point】
347°Cat760mmHg
【Refractive Index】
1.613
【Flash Point】
163.7°C
【Computed Properties】
Molecular Weight:194.2502 [g/mol]
Molecular Formula:C10H10O2S
XLogP3-AA:2.5
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:3
Exact Mass:194.04015
MonoIsotopic Mass:194.04015
Topological Polar Surface Area:62.6
Heavy Atom Count:13
Formal Charge:0
Complexity:193
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:9

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