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Home> Hot Product Listed T   > T6679557
3543-75-7 structure

T6679557

Iupac Name:4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CAS No.:3543-75-7
Molecular Weight:394.72
Molecular Formula:C11H5BRF2N2O2 (isomer)
Names and Identifiers
Synonyms

MCULE-6505782473 methyl 2-({[4-amino-5-(2-bromophenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}methyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate MOLPORT-009-035-538 Z55003749 ZINC62564051

Inchi
InChI=1S/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H
InChkey
ZHSKUOZOLHMKEA-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
Properties
Melting Point
149-151°C
Safety and Handling
Risk Statements
60-61-22-40
Safety Statements
36-37
Transport
UN 2811 6.1 / PGIII
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 3543-75-7 EC: T6679557 ·ECHA C&L Inventory for CAS: CAS: 3543-75-7 EC: T6679557
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

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

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

Response

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

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

P330 Rinse mouth.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:394.72g/mol
  • Molecular Formula:C11H5BRF2N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:393.078
  • Monoisotopic Mass:393.078
  • Complexity:380
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.4A^2
  • Heavy Atom Count:24
  • 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: AAADceB7MAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIACAAACAvBl0Qz2LcMEgCo ASbybACCgC0hEqAJ2CE4dJiIaLLA2dHUZAhsgALIyCeYEQIAAACAAAQAACAAAQAACAAAQAAAAAAA AA==
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