Benzene, (triethoxymethyl)-

HCID 74268

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Basic information

CAS: 1663-61-2
Standard SMILES: CCOC(OCC)(OCC)c1ccccc1
InChIKey: BQFPCTXLBRVFJL-UHFFFAOYSA-N
Molecular formula: C13H20O3
Average molar mass: 224.3 g/mol
Monoisotopic mass: 224.1412445

Names & identifiers

Preferred name: Benzene, (triethoxymethyl)-
IUPAC: triethoxymethylbenzene
English name: Triethyl orthobenzoate
Molecular formula: C13H20O3
Molecular weight: 224.3

Names & synonyms

(Triethoxymethyl)benzeneTriethyl orthobenzoateBenzene, (triethoxymethyl)-EINECS 216-771-3AI3-11563RefChem:562153216-771-31663-61-2triethoxymethylbenzeneEthyl orthobenzoateMFCD00009222Orthobenzoic acid, triethyl ester

Show more names

Triethyl benzoateTriethyl orthobenzoaTRIETIL-ORTOBENZOATOTriethoxyphenylmethaneα,α,α-Triethoxytoluene(triethoxymethyl)-benzenBenzene,(triethoxymethyl)-

Orthobenzoic Acid Triethyl EsterTriethylorthobenzoateOrthobenzoic Acid, Triethyl Ester (6CI,7CI,8CI); (Triethoxymethyl)benzene; Ethyl Orthobenzoate; Triethoxyphenylmethane;(Triethoxymethyl)benzene #SCHEMBL379267DTXSID7061859SCHEMBL17923287BQFPCTXLBRVFJL-UHFFFAOYSA-

Database identifiers

CAS: 1663-61-2
PubChem CID: 74268
DTXSID: DTXSID7061859
EC Number: 216-771-3
Nikkaji: J121.636H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 159

Physicochemical properties

Boiling point: 239 · 239-241 °C (lit.) 80 °C/0.1 mmHg (lit.)
Density: 0.991 g/mL · 0.991 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.472(lit.)
Flash point: 206 °F · 206 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Liquid
Specific Gravity: 0.991 · 0.991
color: Clear colorless
Water Solubility: hydrolysis
BRN: 645341 · 645341
InChI: InChI=1S/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKey: BQFPCTXLBRVFJL-UHFFFAOYSA-N
SMILES: C1(C(OCC)(OCC)OCC)=CC=CC=C1
NIST Chemistry Reference: Benzene, (triethoxymethyl)-(1663-61-2)
EPA Substance Registry System: Ethyl orthobenzoate (1663-61-2)
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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-36/37-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29163990 · 29163990
Storage Class: 10 · 10 - Combustible liquids
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: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-36/37-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
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

Uses & manufacturing

General Manufacturing InformationBenzene, (triethoxymethyl)-: INACTIVE

Applications

UsesTriethyl Orthobenzoate can be used as a thermal additive to air conditioning refrigerant oil. This compound can also be used as a catalyst for olefin polymerization.