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Home> Hot Product Listed M   > MOLPORT-008-146-397
4481-30-5 structure

MOLPORT-008-146-397

Iupac Name:3-methylbutan-2-ylbenzene
CAS No.:4481-30-5
Molecular Weight:148.249
Molecular Formula:C13H9N3S (isomer)
Names and Identifiers
Synonyms

AJ-110694 AK-65252 AKOS022182146 AX8218378 bbv-45172790 ethyl 2-fluoro-3-nitrobenzoate SCHEMBL8991983 ZINC47202855

Inchi
InChI=1S/C11H16/c1-9(2)10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChkey
NQRMTOKLHZNAQH-UHFFFAOYSA-N
Canonical Smiles
CC(C)C(C)C1=CC=CC=C1
Properties
Refractive Index
1.486
HS Code
2902909090
Safety and Handling
PackingGroup
III
Transport
3082
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H302 Harmful if swallowed

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.

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/…if you feel unwell.

P330 Rinse mouth.

Storage

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:148.249g/mol
  • Molecular Formula:C13H9N3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.5
  • Exact Mass:148.125
  • Monoisotopic Mass:148.125
  • Complexity:98.6
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACA AiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Fax:1-631-6147828
 
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