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Home> Hot Product Listed T   > Thiourea,N-(3-methylphenyl)-
14897-39-3 structure

Thiourea,N-(3-methylphenyl)-

CAS No.:14897-39-3
Molecular Weight:697.76858
Molecular Formula:C9H12 (isomer)
Names and Identifiers
Synonyms

1-(m-Methylphenyl)thiourea 1-m-Tolylthiourea 3-Tolylthiourea m-Tolylthiourea N-(3-Methylphenyl)thiourea Thiourea, (3-methylphenyl)- (9CI) Thiourea,(3-methylphenyl)- (9CI) Urea, 2-thio-1-m-tolyl- (6CI,7CI,8CI)

Inchi
InChI=1/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12+/t16-,18-,19+,20-,25-,29-,30+,33+,37-/m0/s1
Canonical Smiles
CC1C=CC=C(C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@
@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)
/C
Properties
Density
9.000
Melting Point
>215°C (dec.)
Boiling Point
°Cat760mmHg
Flash Point
313.3°C
Safety and Handling
Safety Statements
S22;S24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 14897-39-3 EC: Thiourea,N-(3-methylphenyl)- ·ECHA C&L Inventory for CAS: CAS: 14897-39-3 EC: Thiourea,N-(3-methylphenyl)-
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:697.76858g/mol
  • Molecular Formula:C9H12
  • Exact Mass:697.309826
  • Monoisotopic Mass:697.309826
  • Complexity:1330
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:201
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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