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Benzenepropanoic acid,4-chloro-b-methyl- structure
Benzenepropanoic acid,4-chloro-b-methyl- structure

Benzenepropanoic acid,4-chloro-b-methyl-

Iupac Name:heptanoic acid
CAS No.:111-14-8
Molecular Weight:130.18486
1. Names and Identifiers
1.1 Name
Benzenepropanoic acid,4-chloro-b-methyl-
1.2 Synonyms

3-(4-chlorophenyl)butanoic acid 3-(4-chlorophenyl)butanoic acid, aldrichcpr 3-(4-chlorophenyl)butyric acid 3-(p-chlorophenyl)-butyric acid 5292-23-9 AC1L6GVG AC1Q1QXV AC1Q3NBV AKOS006273476 Benzenepropanoic acid,4-chloro-b-methyl- CL23484 CTK4J6735 DTXSID60303241 Hydrocinnamicacid, p-chloro-b-methyl-(7CI,8CI) MCULE-2722710140 MOLPORT-001-815-684 NS-02009 NSC 157481 nsc157481 OR099825

1.3 CAS No.
111-14-8
1.4 CID
8094
1.5 Molecular Formula
C9H7CLN2OS (isomer)
1.6 Inchi
InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
1.7 InChkey
MNWFXJYAOYHMED-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCC(=O)O
1.9 Isomers Smiles
CCCCCCC(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.23
3.2 Melting Point
-10.5℃
3.3 Vapour
0.0578mmHg at 25°C
3.4 Refractive Index
1.4214-1.4234
3.5 Flash Point
185.8°C
4. Safety and Handling
4.1 Risk Statements
R34
4.2 Safety Statements
S26;S28;S36/37/39;S45
4.3 HazardClass
8
4.3 Hazard Note
H314; H332; H335
4.4 PackingGroup
III
4.5 Transport
UN 3265
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:130.18486g/mol
  • Molecular Formula:C9H7CLN2OS
  • XLogP3-AA:2.5
  • Exact Mass:130.09938
  • Monoisotopic Mass:130.09938
  • Complexity:79
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:9
  • 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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