Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Dermatological agents  /  Pharmaceutical  /  Pharmaceutical Intermediates  /  Others  /  Laboratory Chemicals
Cyclopropanecarbonitrile,1-(3-methoxyphenyl)- structure
Cyclopropanecarbonitrile,1-(3-methoxyphenyl)- structure

Cyclopropanecarbonitrile,1-(3-methoxyphenyl)-

Iupac Name:(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CAS No.:4759-48-2
Molecular Weight:300.442
1. Names and Identifiers
1.1 Name
Cyclopropanecarbonitrile,1-(3-methoxyphenyl)-
1.2 Synonyms

1-(3-methoxyphenyl)cyclopropane-1-carbonitrile 1-(3-methoxyphenyl)cyclopropanecarbonitrile 9063AE AB05937 AK326872 AKOS010514202 CTK5D9530 DTXSID70679707 FT-0690654 JWIXNVXVQOIXIP-UHFFFAOYSA-N KB-08791 KS-00003T7X MCULE-2090158146 mfcd00297157 MOLPORT-014-592-063 NE34069 SBB055063 SCHEMBL1007128 TS-02371 Z1357827192 ZINC40448100

1.3 CAS No.
4759-48-2
1.4 CID
5282379
1.5 Molecular Formula
C5H10N4OS2 (isomer)
1.6 Inchi
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
1.7 InChkey
SHGAZHPCJJPHSC-XFYACQKRSA-N
1.8 Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
1.9 Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/C
2. 3D Conformer
3. Properties
3.1 Melting Point
174-177℃
3.2 Vapour
1.0X10-7 mm Hg @ 25 deg C /Estimated/
3.3 Refractive Index
1.4800 (estimate)
4. Safety and Handling
4.1 Risk Statements
R36/37/38;R61
4.2 Safety Statements
S26;S37/39;S45;S53
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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.

P273 Avoid release to the environment.

Response

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

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:300.442g/mol
  • Molecular Formula:C5H10N4OS2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.3
  • Exact Mass:300.209
  • Monoisotopic Mass:300.209
  • Complexity:567
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgCI AiDSCAAAAAAgAAAICAAAAEgIBAIAAQAAEAAAgAAIkQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
8. Question & Answer
  • Isotretinoin (Isotretinoin), also known as: 13-cis Tretinoin, Baofuling, Rocatane, Talsi and so on. Foreign trade names are: Accutane, Ro-4-3780, Accure, Isohexal, Isotrex, Oratane, Roaccutane, Roacutan, etc. Chemical name: 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-2cis-4trans-6trans-8trans-n...
9. Recommended Suppliers
Global388SuppliersView all >>
  • Products:Cangzhou Enke Pharma-tech Co.,Ltd (China) is a leading manufacturer of innovative chemistry products and services throughout the pharmaceutical R&D process and commercial production.
  • Tel:0086-317-5296180
  • Email:sale@enkepharma.com
Isotretinoin
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 111 USD/Kilogram
  • Time: 2021/09/17
Inquire
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
isotretinoin Cas 4759-48-2 from China
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/Kilogram
  • Time: 2021/06/23
Inquire
  • Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
  • Tel:86-431-81915458
  • Email:cathytan@jltely.com
13-cis-Vitamin A acid
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/Gram
  • Time: 2020/11/27
Inquire
  • Products:Manufacture & Supply Biopharm Chemical, Specialty Chemical, PetroChemical.
  • Tel:86-592-8883942
  • Email:sale@amitychem.com
Factory Supply high quality Fluoxetine Hcl
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 0.1 USD/Kilogram
  • Time: 2021/03/10
Inquire
  • Products:API
  • Tel:0086-27-59207850
  • Email:info@fortunachem.com
Isotretinoin
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2020/01/07
Inquire