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1H-Imidazole-4-pentanol, 1-(triphenylmethyl)- structure
1H-Imidazole-4-pentanol, 1-(triphenylmethyl)- structure

1H-Imidazole-4-pentanol, 1-(triphenylmethyl)-

Iupac Name:furan-2-carbaldehyde
CAS No.:98-01-1
Molecular Weight:96.08406
1. Names and Identifiers
1.1 Name
1H-Imidazole-4-pentanol, 1-(triphenylmethyl)-
1.2 CAS No.
98-01-1
1.3 CID
7362
1.4 Molecular Formula
C13H8N2O2S (isomer)
1.5 Inchi
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
1.6 InChkey
HYBBIBNJHNGZAN-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=COC(=C1)C=O
1.8 Isomers Smiles
C1=COC(=C1)C=O
2. 3D Conformer
3. Properties
3.1 Melting Point
-36℃
3.2 Vapour
1 mm Hg at 68 °F ; 3 mm Hg at 86° F; 10 mm Hg at 122° F (NTP, 1992)
3.3 Refractive Index
1.525-1.527
4. Safety and Handling
4.1 Risk Statements
R21;R23/25;R36/37;R40
4.2 Safety Statements
S1/2;S26;S36/37/39;S45
4.3 HazardClass
6.1
4.4 PackingGroup
II
4.5 Transport
UN 1199
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

H335 May cause respiratory irritation

H351 Suspected of causing cancer

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.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P311 Call a POISON CENTER/doctor/\u2026

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

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:96.08406g/mol
  • Molecular Formula:C13H8N2O2S
  • XLogP3-AA:0.4
  • Exact Mass:96.021129
  • Monoisotopic Mass:96.021129
  • Complexity:70.5
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:30.2
  • 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
8. Question & Answer
  • Furfural is an organic compound with the formula C4H3OCHO. It is a colorless liquid, although commercial samples are often brown. It has an aldehyde group attached to the 2-position of furan. It is a product of the dehydration of sugars, as occur in a variety of agricultural byproducts, including c...
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