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Benzaldehyde,6-bromo-4-hydroxy-3-methoxy-2-nitro- structure
Benzaldehyde,6-bromo-4-hydroxy-3-methoxy-2-nitro- structure

Benzaldehyde,6-bromo-4-hydroxy-3-methoxy-2-nitro-

Iupac Name:octanoic acid
CAS No.:124-07-2
Molecular Weight:144.21144
1. Names and Identifiers
1.1 Name
Benzaldehyde,6-bromo-4-hydroxy-3-methoxy-2-nitro-
1.2 Synonyms

36225-16-8 6-bromanyl-3-methoxy-2-nitro-4-oxidanyl-benzaldehyde 6-bromo-4-hydroxy-3-methoxy-2-nitrobenzaldehyde A823252 AC1L671L AC1Q6PZS AKOS030576800 Benzaldehyde,6-bromo-4-hydroxy-3-methoxy-2-nitro- CTK4H6101 DTXSID40294269 NCIOPEN2_005912 NSC 95681 nsc95681 OR262888 ZINC1621358

1.3 CAS No.
124-07-2
1.4 CID
379
1.5 Molecular Formula
C8H8O3 (isomer)
1.6 Inchi
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
1.7 InChkey
WWZKQHOCKIZLMA-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCC(=O)O
1.9 Isomers Smiles
CCCCCCCC(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.273
3.2 Melting Point
16-16.5℃
3.3 Boiling Point
484.8°C at 760 mmHg
3.4 Vapour
0.022mmHg at 25°C
3.5 Refractive Index
1.4268-1.4288
3.6 Flash Point
18°C
4. Safety and Handling
4.1 Risk Statements
R34
4.2 Safety Statements
S25;S36/37/39;S45
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 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:144.21144g/mol
  • Molecular Formula:C8H8O3
  • XLogP3-AA:3
  • Exact Mass:144.11503
  • Monoisotopic Mass:144.11503
  • Complexity:89.3
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:10
  • 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
8. Question & Answer
  • I am leading a project in which I am attempting to synthesize 4-oxooctanoic acid in a (mostly) biological pathway. Currently, I have reached a dead-end. I have a way to create octanoic acid through bacterial growth, I could not seem to find a way to proceed to the 4-oxo step with enzymes so I turne...
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