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3-PHENYLETHYNYL-BENZOICACID

3-PHENYLETHYNYL-BENZOICACID structure

CAS No:
93866-50-3
Formula:
C15H10O2
Chemical Name:
3-PHENYLETHYNYL-BENZOICACID
Synonyms:
BENZOIC ACID, 3-(PHENYLETHYNYL);UKRORGSYN-BB BBV-2081106;3-(2-Phenylethynyl)benzoic acid;AKOS BAR-2465;3-PHENYLETHYNYL-BENZOIC ACID;Benzoic acid, 3-(2-phenylethynyl)-

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3-PHENYLETHYNYL-BENZOICACID Basic Attributes

Molecular Weight：

222.24

Exact Mass：

222.068079557 g/mol

NSC Number：

171754

DSSTox ID：

DTXSID70305832

Characteristics

PSA：

37.3 Å²

Density：

1.25±0.1 g/cm3

Melting Point：

160-161 °C(Solv: water (7732-18-5); ethanol (64-17-5))

Boiling Point：

425.5±28.0 °C(Predicted)

PKA：

4.06±0.10

Computed Properties

Molecular Weight:222.24
XLogP3:4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:3
Exact Mass:222.068079557
Monoisotopic Mass:222.068079557
Topological Polar Surface Area:37.3
Heavy Atom Count:17
Complexity:327
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-PHENYLETHYNYL-BENZOICACID

Basic Attributes
Characteristics
Computed Properties

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