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3641-23-4

Basic Information
CAS No.: 3641-23-4
Name: 5-(Chloromethyl)-2-methoxybenzoic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 3641-23-4 (5-(Chloromethyl)-2-methoxybenzoic acid)
Formula: C9H9ClO3
Molecular Weight: 200.622
Synonyms: o-Anisicacid, 5-(chloromethyl)- (7CI,8CI);5-Chloromethyl-2-methoxybenzoic acid;NSC136460;
Density: 1.305 g/cm3
Melting Point: 97-98 °C
Boiling Point: 354.6 °C at 760 mmHg
Flash Point: 168.3 °C
PSA: 46.53000
LogP: 2.13220
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Specification

The 5-(Chloromethyl)-2-methoxybenzoic acid, with the cas registry number of 3641-23-4, is also known as Benzoic acid, 5-(chloromethyl)-2-methoxy-. This chemical's molecular formula is C9H9ClO3 and formula weight is 200.62. What's more, both its IUPAC name and systematic name are the same which is called 5-(Chloromethyl)-2-methoxybenzoic acid.

Physical properties about this chemical are: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 35.53 Å2; (7)Index of Refraction: 1.559; (8)Molar Refractivity: 49.62 cm3; (9)Molar Volume: 153.6 cm3; (10)Surface Tension: 46.5 dyne/cm; (11)Enthalpy of Vaporization: 63.28 kJ/mol; (12)Vapour Pressure: 1.22E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(OC)c(C(=O)O)c1;
(2)InChI: InChI=1/C9H9ClO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4H,5H2,1H3,(H,11,12);
(3)InChIKey: LXSPNZGYCRQFSD-UHFFFAOYAP;
(4)Std. InChI: InChI=1S/C9H9ClO3/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-4H,5H2,1H3,(H,11,12);
(5)Std. InChIKey: LXSPNZGYCRQFSD-UHFFFAOYSA-N.