3D Mol Similar

undecylarsonic acid

Iupac Name：2-(2,4-dichlorophenoxy)acetic acid

CAS No.：94-75-7

Molecular Weight：221.03744

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1. Names and Identifiers

1.1 Name: undecylarsonic acid
1.2 Synonyms: 1-Undecanearsonic acid AC1L6HF2 AC1Q5A7M AR-1L7963 CTK4H6318 DTXSID70295901 LP086559 nsc106188

1.3 CAS No.: 94-75-7

1.4 CID: 1486

1.5 Molecular Formula: C₁₅H₁₁BrN₂O (isomer)

1.6 Inchi: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

1.7 InChkey: OVSKIKFHRZPJSS-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

1.9 Isomers Smiles: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

2. Properties

3.1 Melting point: 137-141℃

3.1 Boiling point: 371.2°C at 760 mmHg

3.1 Refractive index: 1.576

3.1 Vapour pressure: 0 mm Hg at 68 °F ; 0.4 mm Hg at 320° F (NTP, 1992)

3.1 Precise Quality: 219.96900

3.1 PSA: 46.53000

3.1 logP: 2.45680

3. Safety and Handling

4.1 Symbol: GHS05, GHS07

4.1 Signal Word: Danger

4.1 Risk Statements: R22;R37;R41;R43;R52/53

4.1 Safety Statements: S2;S24/25;S26;S36/37/39;S46;S61

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H302-H317-H318-H335-H412

4.1 RIDADR: UN 2765

4.1 Caution Statement: P261-P273-P280-P305 + P351 + P338

4.1 WGK Germany: 2

4.1 RTECS: AG6825000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Skin sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H318 Causes serious eye damage H317 May cause an allergic skin reaction H335 May cause respiratory irritation H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：221.03744g/mol
Molecular Formula：C_₁₅H_₁₁BrN_₂O
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：219.9693994
Monoisotopic Mass：219.9693994
Complexity：186
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5
Heavy Atom Count：13
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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