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(bromoethynyl)cyclohexane structure
(bromoethynyl)cyclohexane structure

(bromoethynyl)cyclohexane

Iupac Name:1-pyridin-3-ylethanone
CAS No.:350-03-8
Molecular Weight:121.13658
1. Names and Identifiers
1.1 Name
(bromoethynyl)cyclohexane
1.2 Synonyms

(2-bromoethynyl)cyclohexane 1-bromo-2-cyclohexylacetylene 2-bromoethynylcyclohexane AC1L674Y AC1Q23XE AR-1A7494 CTK5C5050 DTXSID20301889 HE377371 KST-1A7405 nsc147113

1.3 CAS No.
350-03-8
1.4 CID
9589
1.5 Molecular Formula
C10H12N4O4 (isomer)
1.6 Inchi
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
1.7 InChkey
WEGYGNROSJDEIW-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)C1=CN=CC=C1
1.9 Isomers Smiles
CC(=O)C1=CN=CC=C1
2. Properties
3.1 Melting point
12-13℃
3.1 Refractive index
1.5326-1.5346
3.1 Flash Point
98℃
3.1 Precise Quality
121.05300
3.1 PSA
29.96000
3.1 logP
1.28420
3. Safety and Handling
4.1 Symbol
GHS06;
4.1 Signal Word
DANGER
4.1 Risk Statements
R25;R36/38
4.1 Safety Statements
S26;S28;S37/39;S45
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301
4.1 RIDADR
UN 2810
4.1 WGK Germany
3
4.1 RTECS
OB5425000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H315 Causes skin irritation

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.

Response

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

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

P330 Rinse mouth.

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

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

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:121.13658g/mol
  • Molecular Formula:C10H12N4O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:121.052763847
  • Monoisotopic Mass:121.052763847
  • Complexity:112
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:30
  • 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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