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Benzene, 1-[(chloromethyl)sulfonyl]-3-(1,1-dimethylethyl)- structure
Benzene, 1-[(chloromethyl)sulfonyl]-3-(1,1-dimethylethyl)- structure

Benzene, 1-[(chloromethyl)sulfonyl]-3-(1,1-dimethylethyl)-

Iupac Name:3-fluoropyridine
CAS No.:372-47-4
Molecular Weight:97.092
1. Names and Identifiers
1.1 Name
Benzene, 1-[(chloromethyl)sulfonyl]-3-(1,1-dimethylethyl)-
1.2 Synonyms

1-tert-Butyl-3-(chloromethanesulfonyl)benzene 61980-86-7 Benzene, 1-[(chloromethyl)sulfonyl]-3-(1,1-dimethylethyl)- CTK2C9436 DTXSID90812755

1.3 CAS No.
372-47-4
1.4 CID
67794
1.5 Molecular Formula
C38H34N4 (isomer)
1.6 Inchi
InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H
1.7 InChkey
CELKOWQJPVJKIL-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CN=C1)F
1.9 Isomers Smiles
C1=CC(=CN=C1)F
2. 3D Conformer
3. Properties
3.1 Melting Point
251-254°C (dec.)
3.2 Refractive Index
1.472-1.474
4. Safety and Handling
4.1 Risk Statements
R11;R20/21/22;R36/37/38
4.2 Safety Statements
S16;S26;S36/37/39
4.3 HazardClass
3
4.3 PackingGroup
II
4.4 Transport
UN 1993 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

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

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.

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

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

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

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

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.

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

Storage

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

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

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:97.092g/mol
  • Molecular Formula:C38H34N4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:97.032777294
  • Monoisotopic Mass:97.032777294
  • Complexity:56
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:12.9
  • 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
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