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16034-99-4

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Basic Information
CAS No.: 16034-99-4
Name: 3'-BROMO-TRANS-ANETHOLE
Article Data: 33
Molecular Structure:
Molecular Structure of 16034-99-4 (3'-BROMO-TRANS-ANETHOLE)
Formula: C10H11BrO
Molecular Weight: 227.101
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;
Density: 1.355 g/cm3
Boiling Point: 297.8 °C at 760 mmHg
Flash Point: 117.7 °C
PSA: 9.23000
LogP: 3.10330
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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:

1.    

mmo-sat 2 µmol/plate

     CRNGDP    Carcinogenesis. 7 (1986),2089.