Basic information
- CAS
709031-34-5- Standard SMILES
COC(=O)C(Cl)(Cl)C12CC3CC(CC(C3)C1)C2- InChIKey
ZEZXZGHHYYOONC-UHFFFAOYSA-N- Molecular formula
- C13H18Cl2O2
- Average molar mass
- 277.18 g/mol
- Monoisotopic mass
- 276.0683852
Names & identifiers
- Preferred name
- Adamantan-1-yl-dichloro-acetic acid methyl ester
- IUPAC
- methyl 2-(1-adamantyl)-2,2-dichloroacetate
Names & synonyms
adamantan-1-yl-dichloro-acetic acid methyl esterRefChem:552932615-200-9SCHEMBL3294818ZEZXZGHHYYOONC-UHFFFAOYSA-NDTXSID401206336709031-34-5Methyl (adamantan-1-yl)(dichloro)acetatemethyl alpha,alpha-dichloro-1-adamantylacetateMethyl I+/-,I+/--dichlorotricyclo[3.3.1.13,7]decane-1-acetate
Database identifiers
- CAS
709031-34-5- PubChem CID
- 10401264
- DTXSID
DTXSID401206336- EC Number
- 615-200-9
- Nikkaji
- J3.437.135K
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
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]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.
Related reactions
3 records
Compound notes
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