3-Bromoadamantane-1-carboxylic acid

HCID 30818

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Basic information

CAS: 21816-08-0
Standard SMILES: O=C(O)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: DJUDQBVINJIMFO-UHFFFAOYSA-N
Molecular formula: C11H15BrO2
Average molar mass: 259.14 g/mol
Monoisotopic mass: 258.02554182

Names & identifiers

Preferred name: 3-Bromoadamantane-1-carboxylic acid
IUPAC: 3-bromoadamantane-1-carboxylic acid
English name: 3-Bromoadamantane-1-carboxylic acid
Molecular formula: C11H15BrO2
Molecular weight: 259.14

Names & synonyms

3-bromoadamantane-1-carboxylic acid3-bromo-1-adamantanecarboxylic acidDTXSID70944422RefChem:499292DTXCID301372768622-421-421816-08-03-Bromo-adamantane-1-carboxylic acidMFCD00167820Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-bromo-1-Bromoadamantane-3-carboxylic acidMaybridge1_005590

Show more names

AKOS BC-0499IFLAB-BB F0035-0448LABOTEST-BB LT001072483-bromo-1-adamantanecarboxylate1-bromo-3-adamantanecarboxylicaci3-Bromo-1-Amantane Carboxylic Acid1-bromo-3-adamantanecarboxylicacid

1-Bromo-3-carboxyadamantaneSCHEMBL131414HMS557G023-Bromo-1-adamantane carboxylic acidF0035-0448AKOS000114514CCG-247256SY018895

Database identifiers

CAS: 21816-08-0
PubChem CID: 30818
DTXSID: DTXSID70944422
EC Number: 622-421-4

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 286

Physicochemical properties

Melting point: 147 °C · 147 °C
Boiling point: 354.2 · 354.2±25.0 °C(Predicted)
Density: 1.665 · 1.665±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.35 · 4.35±0.40(Predicted)
color: Pale Brown
InChI: InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
InChIKey: DJUDQBVINJIMFO-UHFFFAOYSA-N
SMILES: C12(C(O)=O)CC3CC(CC(Br)(C3)C1)C2
CAS DataBase Reference: 21816 · 21816-08-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
WGK Germany: 3 · 3
RTECS: 4452500 · AU4452500
HazardClass: IRRITANT
HS Code: 2916200090 · 2916200090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 43 reports by companies from 5 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AU4452500
hs_code: 2916200090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Bromo-1-adamantane Carboxylic Acid is used in the synthesis and in bioactivity of novel adamantyl derivatives, as potent MDR reversal agents.