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Home> Encyclopedia >   /  Herbicide  /  Organic Intermediate  /  Pharmaceutical Intermediates  /  Agrochemicals & Pesticides  /  Other Chemicals
BG01012799 structure
BG01012799 structure

BG01012799

Iupac Name:3-(3,4-dichlorophenyl)-1,1-dimethylurea
CAS No.:330-54-1
Molecular Weight:233.09400
1. Names and Identifiers
1.1 Name
BG01012799
1.2 Synonyms

MCULE-4129238167 MOLPORT-019-678-988 n-[3-(cyclopentyloxy)phenyl]-3-(1h-imidazol-1-yl)propanamide n-[3-(cyclopentyloxy)phenyl]-3-(imidazol-1-yl)propanamide Z994239716 ZINC65512046

1.3 CAS No.
330-54-1
1.4 CID
3120
1.5 Molecular Formula
C11H13FO4 (isomer)
1.6 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)
1.7 InChkey
XMTQQYYKAHVGBJ-UHFFFAOYSA-N
1.8 Canonical Smiles
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
1.9 Isomers Smiles
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
2. Properties
3.1 Density
1.240±0.06 g/cm3(Predicted)
3.1 Melting point
158-159°C
3.1 Refractive index
1.605
3.1 Vapour pressure
2(x 10-7 mmHg) at 30 °C (Hawley, 1981)
3.1 Precise Quality
232.01700
3.1 PSA
32.34000
3.1 logP
3.15990
3. Safety and Handling
4.1 Symbol
GHS07, GHS08, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
R22; R40; R48/22; R50/53
4.1 Safety Statements
S13; S22; S23; S37; S46; S60; S61; S2; S36/37; S26
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H302-H351-H373-H410
4.1 RIDADR
UN 3077 9/PG 3
4.1 Caution Statement
P260-P280-P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
YS8925000
4. 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

5. Computational chemical data
  • Molecular Weight:233.09400g/mol
  • Molecular Formula:C11H13FO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:232.0170183
  • Monoisotopic Mass:232.0170183
  • Complexity:211
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:32.3
  • 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
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