3,4-Dihydro-7,8-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-carboxylic acid
Basic information
- CAS
86635-77-0- Standard SMILES
CC1(C)CCc2cc(C(=O)O)c(O)c(O)c2O1- InChIKey
CCHQYZXEIAMBRL-UHFFFAOYSA-N- Molecular formula
- C12H14O5
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.08412354
Names & identifiers
- Preferred name
- 3,4-Dihydro-7,8-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-carboxylic acid
- IUPAC
- 7,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acid
- English name
- 7,8-Dihydroxy-2,2-dimethylchromane-6-carboxylic acid
- Molecular formula
- C12H14O5
- Molecular weight
- 238.24
Names & synonyms
86635-77-0RefChem:4861983,4-Dihydro-7,8-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-carboxylic acid106-744-37,8-dihydroxy-2,2-dimethylchromane-6-carboxylic acidAP-960/41299865SCHEMBL149071267,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxylic acidSBB0989237,8-dihydroxy-2,2-dimethylchromane-6-carboxylic acid, AldrichCPR
Database identifiers
- CAS
86635-77-0- PubChem CID
- 820759
- EC Number
- 106-744-3
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-36-50
- Safety Statements
- 26 · 26-61
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (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 CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22-36-50
- hazard_code
- Xn,N
- safety_code
- 26-61
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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