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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Inorganic Acids  /  Other Chemicals
2-Bromo-5-ethylthioanisole structure
2-Bromo-5-ethylthioanisole structure

2-Bromo-5-ethylthioanisole

Iupac Name:butanedioic acid
CAS No.:110-15-6
Molecular Weight:118.08804
1. Names and Identifiers
1.1 Name
2-Bromo-5-ethylthioanisole
1.2 CAS No.
110-15-6
1.3 CID
1110
1.4 Molecular Formula
C12H15CLO2 (isomer)
1.5 Inchi
InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
1.6 InChkey
KDYFGRWQOYBRFD-UHFFFAOYSA-N
1.7 Canonical Smiles
C(CC(=O)O)C(=O)O
1.8 Isomers Smiles
C(CC(=O)O)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
185-190℃
3.2 Vapour
0.0165mmHg at 25°C
3.3 Refractive Index
n20/D 1.4002(lit.)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 Hazard Note
H318
4.4 PackingGroup
Z01
4.5 Transport
UN 3265 8/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:118.08804g/mol
  • Molecular Formula:C12H15CLO2
  • XLogP3-AA:_0.6
  • Exact Mass:118.026609
  • Monoisotopic Mass:118.026609
  • Complexity:92.6
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • Heavy Atom Count:8
  • 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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