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Benzenecarbohydrazonoylbromide, N-(1-methyl-1H-tetrazol-5-yl)- structure
Benzenecarbohydrazonoylbromide, N-(1-methyl-1H-tetrazol-5-yl)- structure

Benzenecarbohydrazonoylbromide, N-(1-methyl-1H-tetrazol-5-yl)-

Iupac Name:sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate
CAS No.:15307-79-6
Molecular Weight:318.129
1. Names and Identifiers
1.1 Name
Benzenecarbohydrazonoylbromide, N-(1-methyl-1H-tetrazol-5-yl)-
1.2 Synonyms

(z)-n-(1-methyltetrazol-5-yl)benzenecarbohydrazonoyl bromide 4368-67-6 AC1L6RCW Benzenecarbohydrazonoylbromide, N-(1-methyl-1H-tetrazol-5-yl)- Benzoylbromide, (1-methyl-1H-tetrazol-5-yl)hydrazone (7CI,8CI) CTK1D8877 n-(1-methyltetrazol-5-yl)benzenecarbohydrazonoyl bromide NSC 168223

1.3 CAS No.
15307-79-6
1.4 CID
5018304
1.5 Molecular Formula
C12H18NO5P (isomer)
1.6 Inchi
InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
1.7 InChkey
KPHWPUGNDIVLNH-UHFFFAOYSA-M
1.8 Canonical Smiles
C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[Na+]
1.9 Isomers Smiles
C1=CC=C(C(=C1)CC(=O)[O-])NC2=C(C=CC=C2Cl)Cl.[Na+]
2. 3D Conformer
3. Properties
3.1 Density
1.157
3.2 Melting Point
256-257 °C
3.3 Flash Point
446.5°C
4. Safety and Handling
4.1 Risk Statements
R25
4.2 Safety Statements
S22;S36/37;S45
4.3 HazardClass
6.1(b)
4.4 Hazard Note
H301
4.5 PackingGroup
III
4.6 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Reproductive toxicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H361 Suspected of damaging fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

H411 Toxic to aquatic life with long lasting effects

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

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:318.129g/mol
  • Molecular Formula:C12H18NO5P
  • Compound Is Canonicalized:True
  • Exact Mass:316.999
  • Monoisotopic Mass:316.999
  • Complexity:310
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:52.2A^2
  • Heavy Atom Count:20
  • 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: AAADccByMCAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQAAAADAqBmCAwyILAAACI AiTSSACCAAAhBwAIiAEAZogIIHLBl5HEIAhk0AHIyAe8yKCOAAAAAACCABAAAAAAAQQAIAAAAAAA AA==
7. Similar Structures Products
8. Question & Answer
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