CAS No.13997-73-4,2-ALLYL-4-CHLOROPHENOL Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13997-73-4
Name:	2-ALLYL-4-CHLOROPHENOL
Article Data:	30

Formula:	C₉H₉ClO
Molecular Weight:	168.623
Synonyms:	Phenol,2-allyl-4-chloro- (6CI,7CI,8CI);Phenol, 4-chloro-2-(2-propenyl)- (9CI);2-Allyl-4-chlorophenol;4-Chloro-2-allylphenol;NSC 1539;
EINECS:	237-797-1
Density:	1.169 g/cm³
Melting Point:	48°C
Boiling Point:	250.3 °C at 760 mmHg
Flash Point:	105.2 °C
Appearance:	white like or light brown crystalline powder
PSA:	20.23000
LogP:	2.77410

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Specification

The 2-Allyl-4-chlorophenol is an organic compound with the formula C₉H₉ClO. The IUPAC name of this chemical is 4-chloro-2-prop-2-enylphenol. With the CAS registry number 13997-73-4 and EINECS 237-797-1, it is also named as Phenol, 4-chloro-2-(2-propenyl)- (9CI). The product's category is Aromatic Compounds.

The other characteristics of 2-Allyl-4-chlorophenol can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 243.8; (6)ACD/BCF (pH 7.4): 242.94; (7)ACD/KOC (pH 5.5): 1779.27; (8)ACD/KOC (pH 7.4): 1772.99; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 46.93 cm³; (14)Molar Volume: 144.2 cm³; (15)Polarizability: 18.6×10^-24 cm³; (16)Surface Tension: 40.3 dyne/cm; (17)Enthalpy of Vaporization: 50.73 kJ/mol; (18)Vapour Pressure: 0.0138 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 3; (21)Exact Mass: 168.034193; (22)MonoIsotopic Mass: 168.034193; (23)Topological Polar Surface Area: 20.2; (24)Heavy Atom Count: 11; (25)Complexity: 136.

People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(c(O)cc1)C\C=C
2. InChI:InChI=1/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2
3. InChIKey:NQZKLVHWFYHXGH-UHFFFAOYAY
4. Std. InChI:InChI=1S/C9H9ClO/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6,11H,1,3H2
5. Std. InChIKey:NQZKLVHWFYHXGH-UHFFFAOYSA-N