2-Fluoro-4-methylbenzoic acid - CAS 7697-23-6

Catalog:	BB035767
Product Name:	2-Fluoro-4-methylbenzoic acid
CAS:	7697-23-6
Synonyms:	2-fluoro-4-methylbenzoic acid; 2-fluoro-4-methylbenzoic acid

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Computed Properties

IUPAC Name:	2-fluoro-4-methylbenzoic acid
Description:	2-Fluoro-4-methylbenzoic acid (CAS# 7697-23-6) is a useful reagent for preparing tubulin inhibitors for antitumor agents.
Molecular Weight:	154.14
Molecular Formula:	C8H7FO2
Canonical SMILES:	CC1=CC(=C(C=C1)C(=O)O)F
InChI:	InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChI Key:	ALFWHEYHCZRVLO-UHFFFAOYSA-N
Boiling Point:	117.2 °C at 760 mmHg
Purity:	98 %
Density:	1.436 g/cm³
MDL:	MFCD03092906
LogP:	1.83230

Publication Number	Title	Priority Date
WO-2021191359-A1	Monoacylglycerol lipase modulators	20200326
WO-2021102300-A1	Piperazine compounds for inhibiting cps1	20191122
US-2021114989-A1	Piperazine substituted azapine derivatives and uses thereof	20191021
WO-2021080997-A1	3-(4-(11h-dibenzo[b,e][1,4]azepin-6-yl)piperazin-1-yl)- and 3-(4-(dibenzo[b,f][1,4]oxazepin/thiazepin/diazepin-11-yl)piperazin-1-yl)-propano ic acid derivatives as h1 and 5-ht2a-receptor modulators for the treatment of sleep disorders	20191021
US-11046651-B2	Piperazine substituted azapine derivatives and uses thereof	20191021

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GHS Hazard Statement:	H302 (82.98%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	154.04300762
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	154.04300762
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9