4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid

Basic Information

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CAS Number

305-03-3

Molecular Formula

C14H19Cl2NO2

Molecular Weight

304.22 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

65.0 to 69.0 deg-C

Boiling Point

459.8°C at 760 mmHg

Water Solubility

<0.01 g/100 mL at 22 ºC

Flash Point

232.1 ºC

Solubility

DMSO : ≥ 24 mg/mL (78.89 mM)

Refractive Index

1.6070 (estimate)

Vapor Pressure

0.0±1.2 mmHg at 25°C

SMILES

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C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)

InChIKey

JCKYGMPEJWAADB-UHFFFAOYSA-N

LogP

3.377900000000002

Topological Polar Surface Area

40.54 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

250

Safety Information

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Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H341 Suspected of causing genetic defects
Germ cell mutagenicity

H350 May cause cancer
Carcinogenicity

H360 May damage fertility or the unborn child
Reproductive toxicity

H370 Causes damage to organs
Specific target organ toxicity, single exposure

H372 Causes damage to organs through prolonged or repeated exposure
Specific target organ toxicity, repeated exposure

Hazard Class

Class 6.1(b) Class 6.1(b)

Stability

Stable, but may be light sensitive. Store cold. Incompatible with strong oxidizing agents.

Toxicity

LD50 i.p. in rats: 58.2 mmole/kg (Ross)

Synonyms & References

English

NCGC00015199-16
NCI60_002639
UNII-18D0SL7309
CHLORAMBUCIL [JAN]
Spectrum5_000677
CAS-305-03-3
4-[Bis(2-chloroethyl)amino]benzenebutanoic acid
CHLORAMBUCIL [USP MONOGRAPH]
NCGC00015199-15
s4288
HMS2098G20
NSC-756674
Pharmakon1600-01500171
Butyric acid, 4-(p-bis(2-chloroethyl)aminophenyl)-
Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-
CHLORAMBUCIL [ORANGE BOOK]
305-03-3
.gamma.-(p-bis(2-chloroethyl)aminophenyl)butyric acid
Tox21_110096
DTXSID7020263
DivK1c_000688
CS-3118
SMR000058372
Chlorambucil, purum, >=98.0% (T)
WR-139013
DB00291
LP00227
CHLORAMBUCILUM [WHO-IP LATIN]
HMS1571G20
AB00051938_16
4[p-Bis(.beta.-chloroethyl)aminophenyl]butyric acid

MDL Number

MFCD00021783

Customs Code

2922499990

FAQ

What is 4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3)?

4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3) is an organic compound featuring a butanoic acid chain with a substituent of 4-[bis(2-chloroethyl)amino]phenyl. Its molecular formula is C15H19Cl2NO3, and it is a solid at room temperature with moderate solubility in organic solvents. The compound contains chlorine and amino groups, contributing to its reactivity and potential applications in chemical synthesis.

What are the main uses of 4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3)?

4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3) is primarily used in pharmaceutical research as a building block for drug development. It also serves in agrochemicals and industrial applications, such as pesticide formulations and polymer synthesis. Its unique structure makes it valuable for creating derivatives with specific biological or chemical properties.

Is 4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3) safe?

Safety of 4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3) depends on handling conditions. It may exhibit moderate toxicity and skin/eye irritation, requiring protective gear like gloves and goggles. Proper ventilation is essential during use. Safety standards under REACH and OSHA emphasize minimizing exposure and following guidelines for chemical disposal to prevent environmental harm.

How should 4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3) be stored?

4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid (CAS: 305-03-3) should be stored in a cool, dry place away from light. Maintain storage temperature below 25°C and ensure humidity levels are low to prevent degradation. Use airtight containers made of glass or HDPE to avoid moisture and contamination. Keep away from incompatible substances and store in a well-ventilated area for stability.