CAS 2533-69-9 Methyl 2,2,2-trichloroacetimidate (HCID 100479)

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Basic information

CAS: 2533-69-9
Standard SMILES: COC(=N)C(Cl)(Cl)Cl
InChIKey: OGBINJLTBZWRRB-UHFFFAOYSA-N
Molecular formula: C3H4Cl3NO
Average molar mass: 176.42 g/mol
Monoisotopic mass: 174.93584679

Names & identifiers

Preferred name: Methyl 2,2,2-trichloroacetimidate
IUPAC: methyl 2,2,2-trichloroethanimidate
English name: Methyl 2,2,2-trichloroacetimidate
Molecular formula: C3H4Cl3NO
Molecular weight: 176.43

Names & synonyms

Methyl 2,2,2-trichloroacetimidate2533-69-9Ethanimidic acid, 2,2,2-trichloro-, methyl esterEINECS 219-796-8DTXSID501236770NSC 306728RefChem:812832DTXCID801667702219-796-8methyl 2,2,2-trichloroethanimidateMFCD00001759C3H4Cl3NO

Show more names

Methyl 2,2,2-TrichlorozcetimidateMethyle2, 2, 2-trichloroacetimidateMethyl 2,2,2-trichloroacetimidate,98%Trichloroacetimidic acid methyl esterMethyl 2,2,2-trichloroacetimidate 98%Methyl 2,2,2-trichloroethanecarboxiMidate

methyl-2,2,2-trichloroacetimidateSCHEMBL1071106METHYL TRICHLOROACETIMIDATEMethyl2,2,2-trichloroacetimidateMethyl-2.2.2-trichloroacetimidatemethyl 2,2,2-trichloroethanimidoateAKOS009157734AB00153

Database identifiers

CAS: 2533-69-9
PubChem CID: 100479
DTXSID: DTXSID501236770
EC Number: 219-796-8
Nikkaji: J192.023E

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 33.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 97.2

Physicochemical properties

Melting point: -30 °C · -30 °C
Boiling point: 148 · 148-149 °C (lit.)
Density: 1.425 g/mL · 1.425 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.478(lit.)
Flash point: 165 °F · 165 °F
storage temp.: 2 · 2-8°C
form: Liquid
pka: 2.22 · 2.22±0.70(Predicted)
Specific Gravity: 1.425 · 1.425
color: Clear colorless to pale yellow
InChI: InChI=1S/C3H4Cl3NO/c1-8-2(7)3(4,5)6/h7H,1H3
InChIKey: OGBINJLTBZWRRB-UHFFFAOYSA-N
SMILES: C(=N)(OC)C(Cl)(Cl)Cl
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

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 41 reports by companies from 4 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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29252900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 10 - Combustible liquids
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

UsesMethyl 2,2,2-trichloroacetimidate was used as starting material during the synthesis of novel bibenzimidazole oligomers and polymers. It was employed as reagent during the synthesis of 2,2′-bisbenzimidazole-5,5′-dicarboxylic acid.