5,5'-Methylenedi-2,3-cresotic acid
Basic information
- CAS
2581-36-4- Standard SMILES
Cc1cc(Cc2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O- InChIKey
UPLNCYRSCVJILM-UHFFFAOYSA-N- Molecular formula
- C17H16O6
- Average molar mass
- 316.3 g/mol
- Monoisotopic mass
- 316.09468823
Names & identifiers
- Preferred name
- 5,5'-Methylenedi-2,3-cresotic acid
- IUPAC
- 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
- English name
- AIDS030652
- Molecular formula
- C17H16O6
- Molecular weight
- 316.31
Names & synonyms
2581-36-45,5'-Methylenedi-2,3-cresotic acidNSC-623548NSC 4084882,3-CRESOTIC ACID, 5,5'-METHYLENEDI-S3D8KC88KCo-Cresotic acid, 5,5'-methylenedi-NSC 623548BRN 3433298NSC-4084883,3'-Methylenebis(6-hydroxy-5-methylbenzoic acid)Benzoic acid, 3,3'-methylenebis(6-hydroxy-5-methyl-
Show more names
AIDS030652Benzoic acid, 3,3'-methylenebis[6-hydroxy-5-methyl-5-[(3-carboxy-4-hydroxy-5-methyl-phenyl)methyl]-2-hydroxy-3-methyl-benzoic acid
DTXSID901804662-10-00-00398 (Beilstein Handbook Reference)2,2'-DIHYDROXY-3,3'-DIMETHYL-5,5'-METHYLENEDIBENZOIC ACID3,3'-Methylenebis[6-hydroxy-5-methylbenzoic acid]RefChem:527658DTXCID00102957Benzoic acid, 3,3'-methylenebis(6-hydroxy-5-methyl-(9CI)5,5'-Methylenebis(2-hydroxy-3-methylbenzoic acid)
Database identifiers
- CAS
2581-36-4- PubChem CID
- 17413
- DTXSID
DTXSID90180466- ChEMBL
CHEMBL113835- UNII
- S3D8KC88KC
- EC Number
- 109-746-2
- Nikkaji
- J48.515B
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 410
Physicochemical properties
- Melting point
- 268 °C · 268 °C (decomp)
- Boiling point
- 560.4 · 560.4±50.0 °C(Predicted)
- Density
- 1.416 · 1.416±0.06 g/cm3(Predicted)
- pka
- 2.92 · 2.92±0.14(Predicted)
- FDA UNII
- 3 D8KC88KC · S3D8KC88KC
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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (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 CategoriesEye Dam. 1 (100%)
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Related reactions
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Compound notes
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