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BENZOYLECGONINE-D3 TETRAHYDRATE--DEA SCH structure
BENZOYLECGONINE-D3 TETRAHYDRATE--DEA SCH structure

BENZOYLECGONINE-D3 TETRAHYDRATE--DEA SCH

Iupac Name:2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CAS No.: 144060-53-7
Molecular Weight:316.375
Modify Date.: 2022-04-08 21:30
1. Names and Identifiers
1.1 Name
BENZOYLECGONINE-D3 TETRAHYDRATE--DEA SCH
1.2 Synonyms

1mg/mlmethanolsoln) Benzoylecgonine-d3 (CRM) BENZOYLECGONINE-D3 100 UG PER ML INMETHA NOL benzoylecgonine-d3 solution BENZOYLECGONINE-D3 TETRAHYDRATE--DEA SCH BENZOYLECGONINE-D3 TETRAHYDRATE--DEASCHE DULE II IT benzoylecgonine-d3solution benzoylecgonine-n-methyl-d3 solution

1.3 CAS No.
144060-53-7
1.4 CID
134018
1.5 EINECS(EC#)
1308068-626-2
1.6 Molecular Formula
C9H17NO (isomer)
1.7 Inchi
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
1.8 InChkey
BQSJTQLCZDPROO-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
1.10 Isomers Smiles
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
2. Properties
3.1 Density
1.07
3.1 Melting point
238-239°C
3.1 Refractive index
1.605
3.1 Vapour pressure
2.41E-12mmHg at 25°C
3.1 Precise Quality
316.08800
3.1 PSA
111.45000
3.1 logP
3.72318
3.1 StorageTemp
2-8°C
3. Safety and Handling
4.1 RTECS
XJ3675310
4.1 Safety
Hazard Codes F,TRisk Statements 11-23/24/25-39/23/24/25Safety Statements 16-36/37-45RIDADR UN 1230 3/PG 2 WGK Germany 3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

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

P330 Rinse mouth.

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: 316.375g/mol
  • Molecular Formula: C9H17NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.9
  • Exact Mass: 316.08816355
  • Monoisotopic Mass: 316.08816355
  • Complexity: 448
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Topological Polar Surface Area: 111
  • Heavy Atom Count: 22
  • 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: AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQACAAADQyh3gIyj5IIFgi8ByTyTACi+KBlKDgImDU2TNgMprrksRuGeajmwBHouU+Q0GIOIAACAAAIAABAAAQAABAAAAAAAAAAAA==
7. Realated Product Infomation