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7-hydroxy-2,3,4-trimethoxy-9H-xanthen-9-one structure
7-hydroxy-2,3,4-trimethoxy-9H-xanthen-9-one structure

7-hydroxy-2,3,4-trimethoxy-9H-xanthen-9-one

Iupac Name:cyclohexanamine
CAS No.:108-91-8
Molecular Weight:99.17412
1. Names and Identifiers
1.1 Name
7-hydroxy-2,3,4-trimethoxy-9H-xanthen-9-one
1.2 Synonyms

2-hydroxy-5,6,7-trimethoxyxanthone 7-hydroxy-2,3,4-trimethoxyxanthen-9-one 9H-Xanthen-9-one, 7-hydroxy-2,3,4-trimethoxy- AC1L4J4H AKOS030559475 DTXSID80231476 PL070746

1.3 CAS No.
108-91-8
1.4 CID
7965
1.5 Molecular Formula
C21H37F3O2 (isomer)
1.6 Inchi
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
1.7 InChkey
PAFZNILMFXTMIY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CCC(CC1)N
1.9 Isomers Smiles
C1CCC(CC1)N
2. Properties
3.1 Melting Point
-17℃
3.2 Vapour
8.07mmHg at 25°C
3.3 Refractive Index
1.458-1.46
3. Safety and Handling
4.1 Risk Statements
R10;R21/22;R34
4.2 Safety Statements
S1/2;S36/37/39;S45
4.3 HazardClass
8
4.3 PackingGroup
II
4.4 Transport
UN 2357
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

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

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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

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

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

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:99.17412g/mol
  • Molecular Formula:C21H37F3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:99.104799419
  • Monoisotopic Mass:99.104799419
  • Complexity:46.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:26
  • Heavy Atom Count:7
  • 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
6. Question & Answer
  • Today I was pipetting some cyclohexylamine into smaller bottles so that I don't have to use the liter flask every time I need a little bit of catalyst or plasticizer. I pipetted several 10-20 mL portions in the open air on a regular table. Because I lack experience I'm extra precautious with what I...
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