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Home> Hot Product Listed 4   > (4R)-BOC-4-(4-METHYLBENZYL)-PYR-OBZL
330-54-1 structure

(4R)-BOC-4-(4-METHYLBENZYL)-PYR-OBZL

Iupac Name:3-(3,4-dichlorophenyl)-1,1-dimethylurea
CAS No.:330-54-1
EINECS(EC#): 258-373-2
Molecular Weight:233.09400
Molecular Formula:C12H12N2OS (isomer)
Names and Identifiers
Synonyms

(4R)-Boc-4-(4-methylbenzyl)-L-pyroglutamic acid benzyl ester, Benzyl (2S,4R)-1-Boc-4-(4-methylbenzyl)-5-oxo-2-pyrrolidinecarboxylate (4r)-boc-4-(4-methylbenzyl)-l-pyroglutamic acid benzyl ester

Inchi
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
InChkey
XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Canonical Smiles
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
Properties
Melting Point
158-159°C
Refractive Index
1.605
HS Code
2924299032
Safety and Handling
Risk Statements
R22; R40; R48/22; R50/53
Safety Statements
S13; S22; S23; S37; S46; S60; S61; S2; S36/37; S26
HazardClass
9
PackingGroup
III
Transport
UN 3077 9/PG 3
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 100_1000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Lanxess Deutschland GmbH 2015
Schirm GmbH 2010
AlzChem AG 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 2

Specific target organ toxicity \u2013 repeated exposure, 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

H351 Suspected of causing cancer

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.

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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

P314 Get medical advice/attention if you feel unwell.

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

Computational chemical data
  • Molecular Weight:233.09400g/mol
  • Molecular Formula:C12H12N2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:232.017
  • Monoisotopic Mass:232.017
  • Complexity:211
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:32.3A^2
  • Heavy Atom Count:14
  • 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: AAADccBzIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAACAqBECQzwIPAAACI ACRCUACCAAAhBwAIikAIZoiIICLBk5GEIAholgJIyCcQAAAAAABAAAIAAAQAAIAABAAACAAAAAAA AA==
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