3-Bromo-5-methyladamantane-1-carboxylic acid
Basic information
- CAS
14670-95-2- Standard SMILES
CC12CC3CC(Br)(C1)CC(C(=O)O)(C3)C2- InChIKey
AQYMJKFAOHCXOD-UHFFFAOYSA-N- Molecular formula
- C12H17BrO2
- Average molar mass
- 273.17 g/mol
- Monoisotopic mass
- 272.04119
Names & identifiers
- Preferred name
- 3-Bromo-5-methyladamantane-1-carboxylic acid
- IUPAC
- 3-bromo-5-methyladamantane-1-carboxylic acid
- English name
- 3-Bromo-5-methyladamantane-1-carboxylic acid
- Molecular formula
- C12H17BrO2
- Molecular weight
- 273.17
Names & synonyms
3-bromo-5-methyladamantane-1-carboxylic acid14670-95-2Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-bromo-5-methyl-3-Bromo-5-methyl-1-adamantanecarboxylic acid3-Bromo-7-methyl-1-adamantanecarboxylic acidMFCD00218941NSC143959SCHEMBL301562DTXSID50301519AQYMJKFAOHCXOD-UHFFFAOYSA-NCCG-2221AKOS001024013
Show more names
AKOS016313887NSC-1439593-bromo-5-methyladamantanecarboxylic acidST50202975EN300-3928433-Bromo-5-methyl-1-adamantanecarboxylic acid #AE-641/019720585-BROMO-3-METHYL-ADAMANTANE-1-CARBOXYLIC ACID
Database identifiers
- CAS
14670-95-2- PubChem CID
- 286127
- DTXSID
DTXSID50301519
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 118 °C · 118 °C
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916399090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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