4-Chloro-3-methylanisole - CAS 13334-71-9

Catalog:	BB007737
Product Name:	4-Chloro-3-methylanisole
CAS:	13334-71-9
Synonyms:	1-chloro-4-methoxy-2-methylbenzene; 1-chloro-4-methoxy-2-methylbenzene

Technical Data

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Computed Properties

IUPAC Name:	1-chloro-4-methoxy-2-methylbenzene
Description:	4-Chloro-3-methylanisole (CAS# 13334-71-9) is a useful research chemical.
Molecular Weight:	156.61
Molecular Formula:	C8H9ClO
Canonical SMILES:	CC1=C(C=CC(=C1)OC)Cl
InChI:	InChI=1S/C8H9ClO/c1-6-5-7(10-2)3-4-8(6)9/h3-5H,1-2H3
InChI Key:	SDGMUBWPXBSKCT-UHFFFAOYSA-N
Boiling Point:	213-214 °C
Density:	1.105 g/cm³
Appearance:	Clear colourless liquid
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00086700
LogP:	2.65700

Publication Number	Title	Priority Date
WO-2020163673-A1	Inhibitors of adenylate-forming enzyme mene	20190207
WO-2020047030-A1	Combination therapy using c-c chemokine receptor 4 (ccr4) antagonists and one or more immune checkpoint inhibitors	20180829
WO-2019195159-A1	PRODRUGS OF FUSED-BICYCLIC C5aR ANTAGONISTS	20180402
WO-2019165043-A2	Indane-amines as pd-l1 antagonists	20180222
WO-2019063748-A1	INHIBITORS OF ROR-GAMMA	20170930

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Related Functional Groups

Halides

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GHS Hazard Statement:	H302 (84.78%): 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:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.0341926
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	156.0341926
Rotatable Bond Count:	1
Topological Polar Surface Area:	9.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4