CAS 623-12-1 4-Chloroanisole (HCID 12167)

Overview

structure in first source

Names & identifiers

Preferred name: 4-Chloroanisole
IUPAC: 1-chloro-4-methoxybenzene
English name: 4-Chloroanisole
Molecular formula: C7H7ClO
Molecular weight: 142.58

Names & synonyms

4-Chloroanisole1-Chloro-4-methoxybenzene623-12-1P-CHLOROANISOLEBenzene, 1-chloro-4-methoxy-p-Chlorophenyl methyl etherAnisole, p-chloro-Anisyl chloridep-Chloromethoxybenzene4-Chlorophenol methyl ether0F18BLY08QNSC-4129

Show more names

para-Chloroanisolep-chloroanisol4-ChloroanisolChloro anisole3 4-Chloroanisole

DTXSID1060764RefChem:98541DTXCID7043295210-772-21-methoxy-4-chlorobenzene1-chloro-4-methoxy-benzene4-methoxyphenyl chlorideMFCD00000616

Database identifiers

CAS: 623-12-1
PubChem CID: 12167
DTXSID: DTXSID1060764
UNII: 0F18BLY08Q
EC Number: 210-772-2
Nikkaji: J96.203A

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 77

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Anisoles

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Vapor Pressure0.81 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -18 °C · -18 °C (lit.)
Boiling point: 198 · 198-202 °C (lit.)
Density: 1.164 g/mL · 1.164 g/mL at 25 °C (lit.)
vapor pressure: 1.08 hPa · 1.08hPa at 25℃
refractive index: 20 · n20/D 1.535(lit.)
Flash point: 173 °F · 173 °F
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless to yellow
Water Solubility: immiscible
BRN: 1858901 · 1858901
Henry's Law Constant: 5.8 · 5.8×10-2 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: 1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey: YRGAYAGBVIXNAQ-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1
LogP: 2.78 at · 2.78 at 25℃
CAS DataBase Reference: 623 · 623-12-1(CAS DataBase Reference)
FDA UNII: 0 F18BLY08Q · 0F18BLY08Q
NIST Chemistry Reference: 1 · Benzene, 1-chloro-4-methoxy-(623-12-1)
EPA Substance Registry System: 1 · Benzene, 1-chloro-4-methoxy- (623-12-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501 · P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Safety Statements: 23 · 23-24/25
RIDADR: 2810 · UN 2810
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29093090 · 29093090
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 44.4% (4 of 9) of reports.

Warning

H302 (44.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzene, 1-chloro-4-methoxy-

Status: Active Update: 15-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21462

Benzene, 1-chloro-4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Peroxide Forming Chemical · 4 items

p-Chloroanisole

D*: Other compounds that may form peroxides

No amount of peroxides were found in new commerically available containers

Removal of Peroxides from Ethers with Cerous Hydroxide

Hazard Classes and CategoriesAcute Tox. 4 (44.4%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2810
hs_code: 29093090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 23-24/25
Storage Class: 10 - Combustible liquids
Hazard statements: H227
REACH Registrations: Active
Precautionary statements: P210e-P280a-P370+P378a-P501a-P210-P280-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-chloro-4-methoxy-: INACTIVE

Applications · 2 items

Uses4-Chloroanisole was found to react with Cu (II)-smectite forming a blue clay-organic complex. 4-Chloroanisole was chosen as the main test substrate for the optimisation studies as it is electronically deactivated and thus resistant to oxidative addition and consequently very reluctant to enter a catalytic manifold.

General Description4-Chloroanisole is an electron-rich chloroarene. It undergoes Ullmann-type homocoupling catalyzed by in situ generated Pd colloids. Reaction of 4-chloroanisole with Cu(II)-smectite in n-hexane, carbon tetrachloride or dichloromethane has been studied. The nucleophilic photosubstitution reactions, photocyanation and photohydrolysis of 4-chloroanisole has been studied by time resolved spectroscopy.

Upstream & downstream products

Upstream raw materials

Downstream products

Ethyl 4-methoxycinnamate 4,4'-DIMETHOXYDIPHENYLAMINE 1-(4-Methoxyphenyl)-1-penten-3-one (4-METHOXYPHENYLETHYNYL)TRIMETHYLSILANE&2-CHLORO-5-METHOXYBENZONITRILE 1-(4-METHOXYPHENYL)-1H-IMIDAZOLE Benzenamine, 4-methoxy-N,N-bis(4-methoxyphenyl)-4-CHLORO-2-FLUOROANISOLE ETHYL 4-METHOXYPHENYLACETATE 2-(4-Methoxyphenyl)-5,5-dimethyl-1,3,2-dioxaborinane 4-Methoxybiphenyl

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Related reactions

759 records

New reaction record

HRID 119722As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 141486As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 155509As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 158135As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 175356As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 178480As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 197840As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 227854As reactantuspto-grants-2009_07

Compound notes

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Basic information