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Home> Hot Product Listed M   > MAYBRIDGE3_007231
128-67-6 structure

MAYBRIDGE3_007231

Iupac Name:1-nitro-9,10-dioxoanthracene-2-carboxylic acid
CAS No.:128-67-6
Molecular Weight:297.222
Molecular Formula:C8H10N2O3 (isomer)
Names and Identifiers
Synonyms

(1-isopropyl-1h-benzoimidazol-2-ylsulfanyl)-acetic acid [(1-isopropyl-1h-benzimidazol-2-yl)sulfanyl]acetic acid 2-((1-isopropyl-1h-benzo[d]imidazol-2-yl)thio)acetic acid 2-{[1-(propan-2-yl)-1h-1,3-benzodiazol-2-yl]sulfanyl}acetic acid 8729AD AC1Q1Q19 AK470069 AKOS000296900 AR-422/42510350 BAS 07567489 HE077780 HMS1451I15 IDI1_018618 MOLPORT-000-900-934 OPREA1_572869 ZINC121209

Inchi
InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)
InChkey
PMOCDYOEOUEPAN-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)O)[N+](=O)[O-]
Properties
Vapour
5.22E-15mmHg at 25°C
Safety and Handling
Safety Statements
Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 128-67-6 EC: MAYBRIDGE3_007231 ·ECHA C&L Inventory for CAS: CAS: 128-67-6 EC: MAYBRIDGE3_007231
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:297.222g/mol
  • Molecular Formula:C8H10N2O3
  • Compound Is Canonicalized:True
  • Exact Mass:297.027
  • Monoisotopic Mass:297.027
  • Complexity:539
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:117A^2
  • Heavy Atom Count:22
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYByOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAECAAADAyBmAAwyIAQQgCJ AqTSSwCCAAAkAAAoiAEATMoIJjqAlZGAcYBmwAEI2cedzvCuwAACQAASAACAAASAACQAAAAAAAAA AA==
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