1-Adamantyl fluoroformate

HCID 64433

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Basic information

CAS: 62087-82-5
Standard SMILES: O=C(F)OC12CC3CC(CC(C3)C1)C2
InChIKey: PNLZKVOKOVFGMZ-UHFFFAOYSA-N
Molecular formula: C11H15FO2
Average molar mass: 198.23 g/mol
Monoisotopic mass: 198.10560794

Overview

structure

Names & identifiers

Preferred name: 1-Adamantyl fluoroformate
IUPAC: 1-adamantyl carbonofluoridate
English name: 1-Adamantyloxycarbonyl fluoride
Molecular formula: C11H15FO2
Molecular weight: 198.23

Names & synonyms

62087-82-51-Adamantyl fluoroformateDTXSID90211128Carbonofluoridic acid, tricyclo(3.3.1.13,7)dec-1-yl esterCarbonofluoridic acid, tricyclo[3.3.1.13,7]dec-1-yl esterRefChem:74830DTXCID90133619263-400-6Adamantan-1-yl carbonofluoridate1-adamantyl carbonofluoridate1-ADAMANTYLOXYCARBONYL FLUORIDEEINECS 263-400-6

Show more names

ADOC-F1-ADOC-F1-ADAMANTYL FLUOROFORMATE, 90+%1-goldalkaneylfluoromacetic acid1-Adamantyl carbonofluoridic acidFluoroformic acid adamantan-1-yl ester

Carbonofluoridic acid,tricyclo[3.3.1.13,7]dec-1-yl ester(Tricyclo(3,3,1,1',3,7)decan-1-yl) fluoroformateAdamantyl fluoroformateMFCD000747721-AdamantylfluoroformateAdamantyloxycarbonylfluoridAdamantan-1-ylcarbonofluoridateSCHEMBL2517522

Database identifiers

CAS: 62087-82-5
PubChem CID: 64433
DTXSID: DTXSID90211128
EC Number: 263-400-6
Nikkaji: J236.223F

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 233

Experimental & physicochemical properties

Chemical ClassesToxic Gases & Vapors -> Acid Halides

Physical DescriptionColorless crystalline solid; mp = 30-32 deg C; [Aldrich MSDS]

Physicochemical properties

Melting point: 30 · 30-32 °C (lit.)
Flash point: 192 °F · 192 °F
storage temp.: 2 · 2-8°C
form: solid
BRN: 3590131 · 3590131
Major Application: peptide synthesis
InChI: 1S/C11H15FO2/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2/t7-,8+,9-,11-
InChIKey: PNLZKVOKOVFGMZ-KJZNFTALSA-N
SMILES: FC(=O)OC12C[C@H]3C[C@H](C[C@H](C3)C1)C2
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 2921 · UN 2921 8/PG 1
WGK Germany: 3 · 3
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2921 8/PG 1
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363