3,5-Dichloroanisole

1,3-DICHLORO-5-METHOXYBENZENE · 3.5-Dichloroan · 3,5-DICHLORANISOL · 3,5-DICHLOROANISOLE · 3,5-Dichloroanisole 98% · 3,5-Dichloroanisole,98% · 3,5-Dichlorobenzyl ether · Benzene, 1,3-dichloro-5-methoxy-

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Identifiers & Physical Properties

CAS No.	33719-74-3
Molecular formula	C7H6Cl2O
Average molar mass	177.02 g/mol
Monoisotopic mass	175.97957017 g/mol
SMILES	COc1cc(Cl)cc(Cl)c1
InChIKey	SSNXYMVLSOMJLU-UHFFFAOYSA-N
PubChem CID	36588
EC No.	251-655-6
DTXSID	DTXSID80187404

Chemical & Physical Properties

XLogP	3.8
Topological polar surface area	9.2
Hydrogen bond donors	0
Hydrogen bond acceptors	1
Rotatable bonds	1
Heavy atoms	10
Formal charge	0
Complexity	97.8
Chemical classes	Other Classes -> Halogenated Anisoles
SpringerMaterials Properties	Chemical shift
LogP (partition coefficient)	3.74
Vapor pressure	0.16 [mmHg]
Physical Description	White crystalline powder[Acros Organics MSDS]
Melting point	39-41 °C (dec.) (lit.)
Boiling point	97°C 7,6mm
Density	1.289±0.06 g/cm3(Predicted)
Flash point	223 °F
Storage conditions	Refrigerator
Solubility	Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
Physical state	Solid
Color	White to Off-White
BRN	1936395
Henry's law constant	2.3×10-3 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
InChI	1S/C7H6Cl2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKey	SSNXYMVLSOMJLU-UHFFFAOYSA-N
SMILES	COc1cc(Cl)cc(Cl)c1
CAS DataBase Reference	33719-74-3(CAS DataBase Reference)
NIST Chemistry Reference	Benzene, 3,5-dichloro-1-methoxy-(33719-74-3)
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS07
Signal word	Warning
GHS hazard statements	H302-H315-H319-H332-H335
GHS precautionary statements	P261-P280-P305+P351+P338
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Hazard symbols	Xn
Risk statements (R)	36/37/38-20/22
Safety statements (S)	22-24/25-37/39-26
Water hazard class (WGK)	3
Customs code	29093090
Storage class	11 - Combustible Solids

Safety & Regulations

GHS classification	This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazards summary	An irritant[Acros Organics MSDS] See Anisole.
Hazard Classes and Categories	Acute Tox. 4 (50%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type N95 (US)
Water hazard class (WGK)	3
Customs code	29093090
Risk statements (R)	36/37/38-20/22
Signal word	Warning
GHS pictogram	GHS07
Hazard symbols	Xn
Safety statements (S)	22-24/25-37/39-26
Storage class	11 - Combustible Solids
GHS hazard statements	H302-H315-H319-H332-H335
GHS precautionary statements	P261-P280-P305+P351+P338

Applications & Uses

Uses

3,5-Dichloroanisole, is a chlorinated anisole derivative, possessing possible antibacterial activity. It is also an organic building block that can be used for the synthesis of chlorinated chemical compounds, such as polychlorinated dibenzofurans (PCDD/F).

General Description

3,5-Dichloroanisole on nitration under mild conditions yields 3,5-dichloro-2,4,6-trinitroanisole. The 35Cl Nuclear Quadrupole Resonance (NQR) frequency and spin lattice relaxation time in 3,5-dichloroanisole has been measured.