Basic information
- CAS
696-74-2- Standard SMILES
O=C(O)[C@H]1C[C@H]1C(=O)O- InChIKey
RLWFMZKPPHHHCB-WSOKHJQSSA-N- Molecular formula
- C5H6O4
- Average molar mass
- 130.1 g/mol
- Monoisotopic mass
- 130.02660867
Names & identifiers
- Preferred name
- cis-1,2-Cyclopropanedicarboxylic acid
- IUPAC
- cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
Names & synonyms
cis-1,2-cyclopropanedicarboxylic acid(1s,2r)-cyclopropane-1,2-dicarboxylic acidRefChem:577276633-227-4696-74-2(1R,2S)-rel-Cyclopropane-1,2-dicarboxylic acid(1r,2s)-cyclopropane-1,2-dicarboxylic acidcis-cyclopropane-1,2-dicarboxylic acidcis-1,2-Cyclopropane dicarboxylic acidMFCD001858631,2-Cyclopropanedicarboxylic acid, cis-3W9BLV8Q63
Show more names
CHEMBL56140811,2-cis-Cyclopropanedicarboxylic acidNSC-167091Rel-(1R,2S)-1,2-cyclopropanedicarboxylic acid1,2-Cyclopropanedicarboxylic acid, (1R,2S)-rel-(1R,2S)-1,2-Cyclopropanedicarboxylic acid1,2-cis-Cyclopropanedicarboxylic Acid; NSC 167091; cis-1,2-Cyclopropanedicarboxylic AcidcCPDA
Database identifiers
- CAS
696-74-2- PubChem CID
- 726455
- DTXSID
DTXSID401382493- ChEMBL
CHEMBL5614081- UNII
- 3W9BLV8Q63
- EC Number
- 105-772-3、633-227-4
- Nikkaji
- J79.910F
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 144
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
3 records
Compound notes
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