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Benzenecarboximidamide, 3-fluoro-4-hydroxy- (9CI) structure
Benzenecarboximidamide, 3-fluoro-4-hydroxy- (9CI) structure

Benzenecarboximidamide, 3-fluoro-4-hydroxy- (9CI)

Iupac Name:benzyl benzoate
CAS No.: 120-51-4
Molecular Weight:212.24388
Modify Date.: 2022-04-02 23:52
1. Names and Identifiers
1.1 Name
Benzenecarboximidamide, 3-fluoro-4-hydroxy- (9CI)
1.2 Synonyms

3-fluoro-4-hydroxybenzamidine 3-Fluoro-4-hydroxybenzenecarboximidamide 3-Fluoro-4-hydroxybenzimidamide 4-(diaminomethylidene)-2-fluorocyclohexa-2,5-dien-1-one CTK2H6804 DB-074959 DTXSID40632501 FT-0714244 NC(=N)C1=CC=C(O)C(F)=C1 SC-40539 ZINC36888140

1.3 CAS No.
120-51-4
1.4 CID
2345
1.5 Molecular Formula
C5H8O3 (isomer)
1.6 Inchi
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
1.7 InChkey
SESFRYSPDFLNCH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
1.9 Isomers Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
2. Properties
3.1 Melting point
18-20℃
3.1 Refractive index
1.567-1.57
3.1 Vapour pressure
0.00025mmHg at 25°C
3.1 Precise Quality
212.08400
3.1 PSA
26.30000
3.1 logP
3.04360
3. Safety and Handling
4.1 Symbol
GHS07, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S25
4.1 Packing Group
Z01
4.1 Hazard Class
9
4.1 Hazard Declaration
H302-H411
4.1 RIDADR
220kgs
4.1 Caution Statement
P273
4.1 WGK Germany
2
4.1 RTECS
DG4200000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if 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

5. Computational chemical data
  • Molecular Weight: 212.24388g/mol
  • Molecular Formula: C5H8O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 212.083729621
  • Monoisotopic Mass: 212.083729621
  • Complexity: 213
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 16
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation