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Home> Hot Product Listed M   > MOLPORT-003-064-401
123333-53-9 structure

MOLPORT-003-064-401

Iupac Name:1-hydroxybenzotriazole;hydrate
CAS No.:123333-53-9
Molecular Weight:135.12300
Molecular Formula:C20H11CLN4O5S (isomer)
Names and Identifiers
Synonyms

(z)-n-(6-methoxy-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3h)-ylidene)-1-naphthamide AC1MQECX AKOS024606840 F1365-3266 MCULE-5839422351 n-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide ZINC100875904

Inchi
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChkey
PJUPKRYGDFTMTM-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)N=NN2O.O
Properties
Melting Point
155-158°C(lit.)
Vapour
3.28E-05mmHg at 25°C
HS Code
29339980
Safety and Handling
Risk Statements
R11; R5
Safety Statements
S15-S16-S35-S7/9-S33
Transport
UN 3380 4.1/PG 1
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 123333-53-9 EC: MOLPORT-003-064-401 ·ECHA C&L Inventory for CAS: CAS: 123333-53-9 EC: MOLPORT-003-064-401
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Explosives, Division 1.3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H203 Explosive; fire, blast or projection hazard

Precautionary statement(s)
Prevention

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

P230 Keep wetted with \u2026

P234 Keep only in original packaging.

P240 Ground and bond container and receiving equipment.

P250 Do not subject to grinding/shock/friction/\u2026.

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

Response

P370+P372+P380+P373 In case of fire: Explosion risk. Evacuate area. DO NOT fight fire when fire reaches explosives.

Storage

P401 Store in accordance with\u2026

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:135.12300g/mol
  • Molecular Formula:C20H11CLN4O5S
  • Compound Is Canonicalized:True
  • Exact Mass:153.054
  • Monoisotopic Mass:153.054
  • Complexity:130
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:51.9A^2
  • Heavy Atom Count:11
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAAMCAAACAiBFgAwwLAQAACi ASRiQACCBAQgEgA4mCAwdJgIYKKAkZGAIABggAAIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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