Carbamic acid,(1-phenylethyl)-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI)

Iupac Name：4-hydroxy-3-methoxybenzaldehyde

CAS No.：121-33-5

Molecular Weight：152.14732

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1. Names and Identifiers

1.1 Name: Carbamic acid,(1-phenylethyl)-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI)
1.2 Synonyms: 100836-54-2 2-(diethylamino)ethyl (alpha-methylbenzyl)carbamate hydrochloride 2-(diethylammonio)ethyl n-(1-phenylethyl)carbamate chloride AC1L1O6Z AC1Q1SKE carbamic acid, (1-phenylethyl)-, 2-(diethylamino)ethyl ester, hydrochloride carbamic acid, (alpha-methylbenzyl)-, 2-(diethylamino)ethyl ester, monohydrochloride diethyl-[2-(1-phenylethylcarbamoyloxy)ethyl]azanium chloride n,n-diethyl-2-{[(1-phenylethyl)carbamoyl]oxy}ethanaminium chloride

1.3 CAS No.: 121-33-5

1.4 CID: 1183

1.5 Molecular Formula: C₁₀H₁₆O₂ (isomer)

1.6 Inchi: InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

1.7 InChkey: MWOOGOJBHIARFG-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=CC(=C1)C=O)O

1.9 Isomers Smiles: COC1=C(C=CC(=C1)C=O)O

2. 3D Conformer

3. Properties

3.1 Melting Point: 81-84℃

3.2 Boiling Point: 408.4°Cat760mmHg

3.3 Vapour: 0.00194mmHg at 25°C

3.4 Refractive Index: 1.555

3.5 Flash Point: 248.2°C

4. Safety and Handling

4.1 Risk Statements: R22

4.2 Safety Statements: S22;S24/25

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight：152.14732g/mol
Molecular Formula：C_₁₀H_₁₆O_₂
XLogP3-AA：1.2
Exact Mass：152.047344
Monoisotopic Mass：152.047344
Complexity：135
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5
Heavy Atom Count：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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