Methyl 4-[(1S)-1-aminoethyl]benzoate

Basic Information

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CAS Number

222714-37-6

Molecular Formula

C10H13NO2

Molecular Weight

179.22 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Boiling Point

281.5°C at 760 mmHg

SMILES

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CC(C1=CC=C(C=C1)C(=O)OC)N

InChI

InChI=1S/C10H13NO2/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,11H2,1-2H3/t7-/m0/s1

InChIKey

XSYGLHLLQZGWPT-ZETCQYMHSA-N

LogP

1.4929

Topological Polar Surface Area

52.32 Å²

Hydrogen Bond Donor/Acceptor

2 / 3

Complexity

174

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

methyl (S)-4-(1-aminoethyl)benzoate
EN300-54984
Methyl 4-((S)-1-aminoethyl)benzoate
4-[(1S)-1-aminoethyl]-benzoic acid, methyl ester
A1-01704
4-[(1S)-1-Aminoethyl]benzoic acid methyl ester
(S)-4-(1-AMINO-ETHYL)-BENZOIC ACID METHYL ESTER
XSYGLHLLQZGWPT-ZETCQYMHSA-N
AKOS015852179
(S)-Methyl4-(1-aminoethyl)benzoate
AU-004/43509236
A878632
AKOS006237871
(S)-Methyl 4-(1-aminoethyl)benzoate
CS-B0176
4-[(1S)-1-Aminoethyl]-benzoic acid methyl ester
DTXSID40590819
222714-37-6
Methyl-4-[(1S)-1-aminoethyl] benzoate
MFCD06762070
FS-3553
methyl 4-[(1S)-1-aminoethyl]benzoate
SCHEMBL881385
Benzoic acid, 4-[(1S)-1-aminoethyl]-, methyl ester
Methyl(S)-4-(1-aminoethyl)benzoate
(S)-4-(1-Aminoethyl)-benzoic acid methyl ester
4-(1(S)-aminoethyl)benzoic acid methyl ester
ANW-58587
CTK8B7788
methyl 4-[(S)-1-aminoethyl]benzoate
PubChem21390

MDL Number

MFCD06762070

Customs Code

2922499990

FAQ

What are the physical and chemical properties of Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6)?

Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6) is a white crystalline solid with a molecular weight of approximately 222.25 g/mol. It has a pKa of around 9.4 and a solubility of about 1.5 g/L in water. This compound is moderately reactive towards bases and has good solubility in common organic solvents. It is stable under normal conditions but should be stored away from strong oxidizing agents and light.

How is Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6) typically synthesized?

Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6) is synthesized through the condensation of benzoic acid and (1S)-1-aminopropan-2-ol using a dehydrating agent like anhydrous sodium carbonate. The reaction is carried out under mild conditions and typically yields 85-90% of the desired product. Aqueous work-up and recrystallization from ethanol provide the final product in a crystalline form.

What industries use Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6)?

Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6) is used in the pharmaceutical industry for the synthesis of various biologically active compounds. It also finds applications in the polymer industry as a monomer and in the development of sensor devices. Additionally, it is utilized in the semiconductor industry due to its specific functional groups that can be exploited for various surface modifications.

What precautions should be taken when handling Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6)?

When handling Methyl 4-[(1S)-1-aminoethyl]benzoate (CAS: 222714-37-6), it is important to use appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. The compound should be stored in a fume hood and away from strong oxidizing agents and heat sources. In case of a spill, it should be cleaned up using appropriate absorbent materials, and the area should be well-ventilated. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.