Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Benzene & Derivatives  /  Pharmaceutical Intermediates  /  Plant Growth Regulator  /  Organic Intermediate  /  Agrochemicals & Pesticides
(κ3-C6H3-2,6-(CH2P(t)Bu2)2)IrPhH structure
(κ3-C6H3-2,6-(CH2P(t)Bu2)2)IrPhH structure

(κ3-C6H3-2,6-(CH2P(t)Bu2)2)IrPhH

Iupac Name:(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CAS No.: 76738-62-0
Molecular Weight:293.795
Modify Date.: 2022-03-20 21:53
1. Names and Identifiers
1.1 Name
(κ3-C6H3-2,6-(CH2P(t)Bu2)2)IrPhH
1.2 Synonyms

(2,6-C6H3(CH2P(t-Bu)2)2)IrH(Ph) (PCP)IrH(Ph) (PCP)IrPhH

1.3 CAS No.
76738-62-0
1.4 CID
53297383
1.5 Molecular Formula
C10H10N4O (isomer)
1.6 Inchi
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1
1.7 InChkey
RMOGWMIKYWRTKW-LSLKUGRBSA-N
1.8 Canonical Smiles
CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
1.9 Isomers Smiles
CC(C)(C)C([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
2. Properties
3.1 Melting point
165-166℃
3.1 Refractive index
1.580
3.1 Precise Quality
293.12900
3.1 PSA
50.94000
3.1 logP
3.12230
3. Safety and Handling
4.1 Symbol
GHS02, GHS07, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R22
4.1 Safety Statements
S36
4.1 Packing Group
II
4.1 Hazard Class
4.1
4.1 Hazard Declaration
H228-H302-H361
4.1 RIDADR
UN1325 4.1/PG 2
4.1 Caution Statement
P210-P280-P301 + P312 + P330-P370 + P378
4.1 WGK Germany
3
4.1 RTECS
XZ4803300
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Reproductive toxicity, Category 2

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

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H332 Harmful if inhaled

H361 Suspected of damaging fertility or the unborn child

H410 Very 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.

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

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

5. Computational chemical data
  • Molecular Weight: 293.795g/mol
  • Molecular Formula: C10H10N4O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 293.1294900
  • Monoisotopic Mass: 293.1294900
  • Complexity: 300
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 50.9
  • Heavy Atom Count: 20
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIICAAADj7hmCY3EIYIEgCiAiBDJAASAAswhYAdyAAIAoiKOCKBmxGEYAAsgAIYiAeQwOAPBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==
6. Recommended Suppliers
Global282SuppliersView all >>
  • Products:Pharmaceutical raw materials,Chemical reagent, Food aditives,Plant ExtracPharmaceutical and pesticide intermediates.
  • Tel:86-431-81915458
  • Email:cathytan@jltely.com
High purity Paclobutrazole with good quality
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/gram
  • Time: 2022/09/23
Inquire
  • Products:Pharma &Food Intermediates Water Treatment Chemicals Industrial Specialties Fine Chemicals
  • Tel:86-27-84452116
  • Email:steven@cspharmchem.com
95% Paclobutrazol
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 25 USD/kg
  • Time: 2022/09/23
Inquire
  • Products:biotechnology pharmaceutical intermediates biotechnology medical intermediates
  • Tel:0086-0310-15343106358
  • Email:guide@cnyouze.com
paclobutrazol CAS:76738-62-0 Brand:YOUZE
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 14 USD/kg
  • Time: 2022/09/22
Inquire
  • Products:herbicides, insecticides, chemical additives,fine chemicals, pigments, pesticide intermediates, veterinary drug intermediates, food additives, feed additives, organic intermediates, medical equipment
  • Tel:+86-0310-+8613393105788
  • Email:amber@hbweihang.com
Paclobutrazol, Plant Growth Regulator
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 7698 USD/mt
  • Time: 2022/08/15
Inquire
  • Products:My whatsapp:+86 13043111536 cas no.1451-82-7,79099-07-3,5449-12-7,5337-93-9,49851-31-2,288573-56-8
  • Tel:86-311-13043111536
  • Email:Rachel@wh-xiju.com
High Quality 99% 2-(2-Chlorophenyl)-2-nitrocyclohexanone Cas 76738-62-0
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 20 USD/kg
  • Time: 2022/08/03
Inquire
7. Realated Product Infomation