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Benzeneacetic acid, a-[(ethylamino)carbonyl]-, methylester structure
Benzeneacetic acid, a-[(ethylamino)carbonyl]-, methylester structure

Benzeneacetic acid, a-[(ethylamino)carbonyl]-, methylester

Iupac Name:2-bromo-2-nitropropane-1,3-diol
CAS No.:52-51-7
Molecular Weight:199.98804
1. Names and Identifiers
1.1 Name
Benzeneacetic acid, a-[(ethylamino)carbonyl]-, methylester
1.2 Synonyms

5449-17-2 Benzeneacetic acid, a-[(ethylamino)carbonyl]-, methylester CTK5A1270 DS-006806 NSC16273

1.3 CAS No.
52-51-7
1.4 CID
2450
1.5 EINECS(EC#)
266-711-5
1.6 Molecular Formula
C15H12N2O2S2 (isomer)
1.7 Inchi
InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2
1.8 InChkey
LVDKZNITIUWNER-UHFFFAOYSA-N
1.9 Canonical Smiles
C(C(CO)([N+](=O)[O-])Br)O
1.10 Isomers Smiles
C(C(CO)([N+](=O)[O-])Br)O
2. 3D Conformer
3. Properties
3.1 Melting Point
124-129℃
3.2 Vapour
1.2601e-05 mm Hg at 68 ° F (NTP, 1992)
3.3 Refractive Index
1.574
3.4 Flash Point
302.4°C
4. Safety and Handling
4.1 Risk Statements
R21/22;R37/38;R41;R50
4.2 Safety Statements
S26;S37/39;S61
4.3 HazardClass
4.1
4.4 PackingGroup
III
4.5 Transport
UN 3241
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H318 Causes serious eye damage

H335 May cause respiratory irritation

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.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:199.98804g/mol
  • Molecular Formula:C15H12N2O2S2
  • Exact Mass:198.94802
  • Monoisotopic Mass:198.94802
  • Complexity:107
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:86.3
  • Heavy Atom Count:9
  • 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
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