3'-Bromo-trans-anethole supplier

Name
3'-BROMO-TRANS-ANETHOLE
EINECS
CAS No. 16034-99-4
Article Data33
CAS DataBase
Density 1.355 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₁BrO
Boiling Point 297.8 °C at 760 mmHg
Molecular Weight 227.101
Flash Point 117.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Anisole,p-(3-bromopropenyl)-, (E)- (8CI);Benzene, 1-(3-bromo-1-propenyl)-4-methoxy-,(E)-;Benzene, 1-[(1E)-3-bromo-1-propenyl]-4-methoxy- (9CI);(E)-1-(3-Bromo-1-propenyl)-4-methoxybenzene;(E)-3-Bromo-1-(4-methoxyphenyl)-1-propene;(E)-4-(3-Bromo-1-propenyl)anisole;
PSA 9.23000
LogP 3.10330

3'-Bromo-trans-anethole Specification

The 3'-Bromo-trans-anethole, with CAS registry number 16034-99-4, has the systematic name of 1-[(1E)-3-bromoprop-1-en-1-yl]-4-methoxybenzene. And its IUPAC name is the same one. What's more, its classification codes are Mutation data and Tumor data. And the chemical formula of this chemical is C₁₀H₁₁BrO.

Physical properties of 3'-Bromo-trans-anethole: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.23; (4)ACD/LogD (pH 7.4): 3.23; (5)ACD/BCF (pH 5.5): 169.1; (6)ACD/BCF (pH 7.4): 169.1; (7)ACD/KOC (pH 5.5): 1369.32; (8)ACD/KOC (pH 7.4): 1369.32; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 56.55 cm³; (15)Molar Volume: 167.5 cm³; (16)Polarizability: 22.41×10^-24cm³; (17)Surface Tension: 39 dyne/cm; (18)Enthalpy of Vaporization: 51.61 kJ/mol; (19)Vapour Pressure: 0.00235 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC\C=C\c1ccc(OC)cc1
(2)InChI: InChI=1/C10H11BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,8H2,1H3/b3-2+
(3)InChIKey: XXILDBMRKXAIDA-NSCUHMNNBA
(4)Std. InChI: InChI=1S/C10H11BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7H,8H2,1H3/b3-2+
(5)Std. InChIKey: XXILDBMRKXAIDA-NSCUHMNNSA-N

The toxicity data is as follows:

mmo-sat 2 µmol/plate

CRNGDP Carcinogenesis. 7 (1986),2089.

Product Name

3'-BROMO-TRANS-ANETHOLE

3'-Bromo-trans-anethole Specification

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