3D Mol Similar

BG01012799

Iupac Name：3-(3,4-dichlorophenyl)-1,1-dimethylurea

CAS No.：330-54-1

Molecular Weight：233.09400

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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

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5. Computational chemical data

Molecular Weight：233.09400g/mol
Molecular Formula：C_₁₁H_₁₃FO_₄
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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