CAS 51076-95-0 2-Chloro-1,1,1-triethoxyethane (HCID 305922)

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Basic information

CAS: 51076-95-0
Standard SMILES: CCOC(CCl)(OCC)OCC
InChIKey: URFKLQSFBXBOQU-UHFFFAOYSA-N
Molecular formula: C8H17ClO3
Average molar mass: 196.67 g/mol
Monoisotopic mass: 196.08662208

Names & identifiers

Preferred name: 2-Chloro-1,1,1-triethoxyethane
IUPAC: 2-chloro-1,1,1-triethoxyethane
English name: 2-Chloro-1,1,1-triethoxyethane
Molecular formula: C8H17ClO3
Molecular weight: 196.67

Names & synonyms

2-Chloro-1,1,1-triethoxyethane51076-95-0DTXSID50308321EC 628-654-8NSC 203073RefChem:86098DTXCID30259448Triethyl Orthochloroacetate2-chloro-1,1,1-triethoxy-ethaneMFCD00142889Ethane, 2-chloro-1,1,1-triethoxy-Orthochloroacetic Acid Triethyl Ester

Show more names

Triethyl Orthochloroacetate >Ethane, 2-chloro-1,1,1-triethoxy-2-CHLORO-1,1,1-TRIETHOXYETHANE 96%2-Chloro-1,1,1-triethoxyethane,96%O-CHLOROACETIC ACID TRIETHYL ESTERChloroorthoacetic acid triethyl ester

2-chloro-1,1,1-triethoxy ethaneNSC-203073C1288C8H17ClO3Triethyl 2-chloroorthoacetateNSC203073Ethyl orthochloroacetate9Q6PFQ2AAL

Database identifiers

CAS: 51076-95-0
PubChem CID: 305922
DTXSID: DTXSID50308321
UNII: 9Q6PFQ2AAL
EC Number: 628-654-8
Nikkaji: J382.967G

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 12
Formal charge: 0
Complexity: 91.5

Physicochemical properties

Melting point: 60 · 60-68 °C
Boiling point: 75 · 75-80 °C/15 mmHg
Density: 1.031 g/mL · 1.031 g/mL at 20 °C (lit.) 1.024 g/mL at 25 °C
vapor pressure: 37.064 Pa · 37.064Pa at 25℃
refractive index: 20 · n20/D 1.422
Flash point: 27 °F · 27 °F
storage temp.: Freezer
form: clear liquid
color: Colorless to Almost colorless
InChI: InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
InChIKey: URFKLQSFBXBOQU-UHFFFAOYSA-N
SMILES: C(OCC)(OCC)(OCC)CCl
LogP: 1.9 · 1.9-2.93 at 25℃
CAS DataBase Reference: 51076 · 51076-95-0(CAS DataBase Reference)
FDA UNII: 9 Q6PFQ2AAL · 9Q6PFQ2AAL
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (98%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.