Alpha,3-dibromo-1-adamantaneacetic acid
Basic information
- CAS
102516-42-7- Standard SMILES
O=C(O)C(Br)C12CC3CC(CC(Br)(C3)C1)C2- InChIKey
PKGVWUJFDWNKFJ-UHFFFAOYSA-N- Molecular formula
- C12H16Br2O2
- Average molar mass
- 352.06 g/mol
- Monoisotopic mass
- 349.9517
Names & identifiers
- Preferred name
- Alpha,3-dibromo-1-adamantaneacetic acid
- IUPAC
- 2-bromo-2-(3-bromo-1-adamantyl)acetic acid
- English name
- BROMO(3-BROMO-1-ADAMANTYL)ACETIC ACID
- Molecular formula
- C12H16Br2O2
- Molecular weight
- 352.06
Names & synonyms
102516-42-7RefChem:555007Alpha,3-dibromo-1-adamantaneacetic acid651-801-2Bromo-(3-bromo-adamantan-1-yl)-acetic acid2-Bromo-2-(3-bromoadamantan-1-yl)acetic acid2-bromo-2-(3-bromo-1-adamantyl)acetic AcidF1913-0003SMSSF-0044284MFCD00185800AKOS001065193bromo(3-bromo-1-adamantanyl)acetic acid
Show more names
IFLAB-BB F1913-0003BROMO(3-BROMO-1-ADAMANTYL)ACETIC ACIDTricyclo[3.3.1.13,7]decane-1-acetic acid, α,3-dibromo-
CS-0271215EN300-06765Z56933818F0020-16342-bromo-2-((1r,3s,5R,7S)-3-bromoadamantan-1-yl)acetic acid(2R)-bromo[(5R,7S)-3-bromotricyclo[3.3.1.1~3,7~]dec-1-yl]ethanoic acid
Database identifiers
- CAS
102516-42-7- PubChem CID
- 3789201
- EC Number
- 651-801-2
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 173 · 173-174 °C
- Boiling point
- 409.854 · 409.854±15.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.885 · 1.885±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.947 · 2.947±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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