CAS 947601-94-7|1-乙基-3-甲基咪唑碳酸氢盐|1-Ethyl-3-methylimidazolium hydrogen carbonate|1-ethyl-3-methyl-1H-imidazol-3-ium methaneperoxoate|1-ethyl-3-methylimidazolium methaneperoxoate|1-Ethyl-3-me...

Molecular Formula

C₇H₁₂N₂O₃

Molecular Mass

172.18178

Exact Mass

172.08479225

InChI

InChI=1S/C6H11N2.CH2O3/c1-3-8-5-4-7(2)6-8;2-1-4-3/h4-6H,3H2,1-2H3;1,3H/q+1;/p-1

InChIKey

NBTVXJIISSAEBS-UHFFFAOYSA-M

Canonic Smiles

CCn1cc[n+](c1)C.O=CO[O-]

Isomeric Smiles

CCn1cc[n+](c1)C.C(=O)O[O-]

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.1130686

LogD (pH = 7.4)

-3.1130686

Log P

-3.1130686

Molar Refractivity

33.6013

Polarizability

12.75589

Polar Surface Area

8.81

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

1-乙基-3-甲基咪唑碳酸氢盐1-Ethyl-3-methylimidazolium hydrogen carbonate1-Ethyl-3-methylimidazolium bicarbonate

IUPAC name

1-ethyl-3-methyl-1H-imidazol-3-ium methaneperoxoate

IUPAC Traditional name

1-ethyl-3-methylimidazolium methaneperoxoate

PubChem SID

24885081162229917

CAS Number

947601-94-7

PubChem CID

16218236

Product Information

Concentration

~50% in methanol: water (2:3)

Antion Traces

chloride (Cl-): ≤10 mg/kg

bromide (Br-): ≤10 mg/kg

phosphate (PO43-): ≤10 mg/kg

sulfate (SO42-): ≤10 mg/kg

fluoride (F-): ≤25 mg/kg

nitrate (NO3-): ≤10 mg/kg

Empirical Formula (Hill Notation)

C7H12N2O3

GHS Signal Word

Danger

RID/ADR

UN 1987 3/PG 3

Safety Statements

26-36/37

UN Number

1987

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

H226-H302-H315-H319-H335-H370

P260-P305+P351+P338-P307+P311

20/21/22-36/37/38-39/23/24/25

Physical Property

Flash Point

57 °C

134.6 °F

No Data Available

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No Data Available

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Sigma Aldrich

670626

Packaging
100 g in poly bottle

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

Synonyms

1-乙基-3-甲基咪唑碳酸氢盐1-Ethyl-3-methylimidazolium hydrogen carbonate1-Ethyl-3-methylimidazolium bicarbonate

IUPAC name

1-ethyl-3-methyl-1H-imidazol-3-ium methaneperoxoate

IUPAC Traditional name

1-ethyl-3-methylimidazolium methaneperoxoate

PubChem SID

CAS Number

PubChem CID

670626

Packaging
100 g in poly bottle

No Data Available

Click here to submit data

Product Information

Concentration

~50% in methanol: water (2:3)

Antion Traces

chloride (Cl-): ≤10 mg/kg

bromide (Br-): ≤10 mg/kg

phosphate (PO43-): ≤10 mg/kg

sulfate (SO42-): ≤10 mg/kg

fluoride (F-): ≤25 mg/kg

nitrate (NO3-): ≤10 mg/kg

Empirical Formula (Hill Notation)

C7H12N2O3

Safety Information

Physical Property

Flash Point

57 °C

134.6 °F

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Molecule

ID:135644