Basic information
- Standard SMILES
BrC12CC3CC(CC(C3)C1)C2- InChIKey
VQHPRVYDKRESCL-UHFFFAOYSA-N- Molecular formula
- C10H15Br
- Average molar mass
- 215.13 g/mol
- Monoisotopic mass
- 214.03571258
Names & identifiers
- Preferred name
- 1-Bromoadamantane
- IUPAC
- 1-bromoadamantane
- English name
- 2-Bromoadamantane
- Molecular formula
- C10H15Br
- Molecular weight
- 215.13
Names & synonyms
1-Bromoadamantane768-90-11-Adamantyl bromideAdamantyl bromideAdamantane, 1-bromo-GKV2KDH3R5EINECS 212-200-71-Bromotricyclo(3.3.1.13,7)decaneDTXSID50880632ADAMANTANE,1-BROMONSC-5279141-bromotricyclo[3.3.1.13,7]decane
Show more names
Bromoadamantane2-Bromoadmantane2-BROMOADAMANTANE2-ADAMANTYL BROMIDEAdamantane, 2-bromo-2-Bromoadamantane,98%2-Bromoadamantane >2-Bromoadamantane 97.5%Min2-BROMOTRICYCLO[3.3.1.1(3.7)]DECANETricyclo[3.3.1.13,7]decane, 2-bromo-
EINECS 230-777-3NSC 5279142-Bromotricyclo(3.3.1.13,7)decanetricyclo[3.3.1.1~3,7~]decane, 1-bromo-TRICYCLO(3.3.1.1 3,7)DECANE, 1-BROMO-2-bromotricyclo[3.3.1.13,7]decanetricyclo(3.3.1.1~3,7~)decane, 1-bromo-1Adamantyl bromide
Database identifiers
- CAS
7314-85-4、768-90-1- PubChem CID
- 79106
- DTXSID
DTXSID50880632- ChEMBL
CHEMBL4298179- UNII
- GKV2KDH3R5
- EC Number
- 212-200-7
- Nikkaji
- J147.982B
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
Physical DescriptionBeige powder; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- 138 · 138-140 °C(lit.)
- Boiling point
- 248.79 °C · 248.79°C (rough estimate)
- Density
- 1.2686 · 1.2686 (rough estimate)
- refractive index
- 1.6411 · 1.6411 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in Methanol
- form
- powder to lump
- color
- White to Almost white
- BRN
- 4655839 · 4655839
- InChI
- 1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2/t6-,7+,8-,9+,10
- InChIKey
- RCXJARRRXOPXBC-MGPGSJOLSA-N
- SMILES
- BrC1[C@H]2C[C@@H]3C[C@H](C2)C[C@H]1C3
- CAS DataBase Reference
- 7314 · 7314-85-4(CAS DataBase Reference)
- NIST Chemistry Reference
- 3.3 · Tricyclo[3.3.1.13,7]decane, 2-bromo-(7314-85-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 24 · 24/25-36-26
- WGK Germany
- 3 · 3
- HS Code
- 29038900 · 29038900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 21-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20354
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Adamantane.
Hazard Classes and CategoriesSkin Irrit. 2 (40%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29038900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H227-H302-H315-H319-H332-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses2-Bromoadamantane was used to study the c-alkylation of phenol.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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