(+)-Phenylsuccinic acid
Basic information
- CAS
4036-30-0- Standard SMILES
O=C(O)C[C@H](C(=O)O)c1ccccc1- InChIKey
LVFFZQQWIZURIO-QMMMGPOBSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Names & identifiers
- Preferred name
- (+)-Phenylsuccinic acid
- IUPAC
- (2S)-2-phenylbutanedioic acid
- English name
- (S)-(+)-Phenylsuccinic acid
- Molecular formula
- C10H10O4
- Molecular weight
- 194.18
Names & synonyms
(+)-Phenylsuccinic acidRefChem:3906244036-30-0(S)-2-phenylsuccinic acid(S)-(+)-Phenylsuccinic acid(2S)-2-phenylbutanedioic acid(S)-2-Phenyl succinic acidMFCD00065929(S)-Phenylsuccinic acid(2S)-2-phenylbutanedioic acid >99% eeSCHEMBL377175QSPL 009
Show more names
(+)-PHENYL SUCCINIC ACID(S)-(+)-PhenylsuccinicAci(S)-2-Phenylbutanedioic acid(S)-(+)-PhenylsuccinicAcid>(S)-(+)-Phenylsuccinicacid,98%Butanedioic acid, phenyl-, (S)-
AKOS015840414P0936Q27460184(S)-(+)-Phenylsuccinic acid, >=99.0% (sum of enantiomers, HPLC)Butanedioic acid, phenyl-, (2S)-(2S)-2-phenylbuDTXSID601369693CS-W010661
Database identifiers
- CAS
4036-30-0- PubChem CID
- 736146
- DTXSID
DTXSID601369693- EC Number
- 223-719-3
- Nikkaji
- J1.249.844F
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Melting point
- 173 · 173-176 °C
- alpha
- 168 · 168 º (c=1, acetone)
- Boiling point
- 290.62 °C · 290.62°C (rough estimate)
- Density
- 1.2534 · 1.2534 (rough estimate)
- refractive index
- 147.5 ° · 147.5 ° (C=2, EtOH)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- within almost transparency in Methanol
- form
- powder to crystal
- pka
- 3.6 · 3.60±0.10(Predicted)
- color
- White to Almost white
- optical activity
- 20 · [α]20/D +171±4°, c = 1% in acetone
- BRN
- 2616723 · 2616723
- 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
- SMILES
- C(O)(=O)[C@H](C1=CC=CC=C1)CC(O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29171990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses(S)-(+)-Phenylsuccinic acid is an enantiomer of (R)-Phenylsuccinic acid that has been used for the asymmetric synthesis of amines, antihistamines, and other compounds.
Related reactions
1 records
Compound notes
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