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4036-30-0 molecular structure
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(2S)-2-phenylbutanedioic acid

ChemBase ID: 152733
Molecular Formular: C10H10O4
Molecular Mass: 194.184
Monoisotopic Mass: 194.0579088
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@H](CC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@H](c1ccccc1)CC(=O)O
InChI:
InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKey:
LVFFZQQWIZURIO-QMMMGPOBSA-N

Cite this record

CBID:152733 http://www.chembase.cn/molecule-152733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-phenylbutanedioic acid
IUPAC Traditional name
(2S)-2-phenylbutanedioic acid
Synonyms
(S)-(+)-Phenylsuccinic acid
(S)-(+)-苯基丁二酸
CAS Number
4036-30-0
EC Number
223-719-3
MDL Number
MFCD00065929
Beilstein Number
2616723
PubChem SID
24887268
162246876
PubChem CID
736146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.068308  H Acceptors
H Donor LogD (pH = 5.5) -0.38282058 
LogD (pH = 7.4) -3.573225  Log P 1.2783073 
Molar Refractivity 48.2065 cm3 Polarizability 18.776299 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172-174°C expand Show data source
173-176 °C expand Show data source
Optical Rotation
[α]20/D +171±4°, c = 1% in acetone expand Show data source
+171 (c=1 in acetone) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H10O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78173 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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