alpha-Chloro-o-xylene

HCID 11093
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Substructure searchFind similar structures

Basic information

CAS
552-45-4
Standard SMILES
Cc1ccccc1CCl
InChIKey
VQRBXYBBGHOGFT-UHFFFAOYSA-N
Molecular formula
C8H9Cl
Average molar mass
140.61 g/mol
Monoisotopic mass
140.03927797

Overview

O-methylbenzyl chloride appears as a colorless to pale-yellow colored liquid with a pungent odor. Insoluble in water. Slightly denser than water. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

Names & identifiers

Preferred name
alpha-Chloro-o-xylene
IUPAC
1-(chloromethyl)-2-methylbenzene
English name
2-Methylbenzyl chloride
Molecular formula
C8H9Cl
Molecular weight
140.61

Names & synonyms

2-Methylbenzyl chloride1-(Chloromethyl)-2-methylbenzeneALPHA-CHLORO-O-XYLENEo-Methylbenzyl chlorideBenzene, 1-(chloromethyl)-2-methyl-DTXSID5044441.alpha.-Chloro-o-xyleneUNII-EQT3V044TWEQT3V044TWHSDB 2681EINECS 209-013-8.alpha.-Chloro-ortho-xylene
Show more names
2-methylbenzylMBCOXCL12-MBCO-XYLYL CHLORIDEAKOS BBS-00003859A-CHLORO-O-XYLENEà-chloro-o-xylene
1-methyl-2-chloromethylbenzene99765-61-4DTXCID3024441oXylyl chlorideomegaChlorooxyleneoXylylalphachlorideoXylene, alphachlorooMethylbenzyl chloride

Database identifiers

CAS
552-45-4、99765-61-4
PubChem CID
11093
DTXSID
DTXSID5044441
ChEMBL
CHEMBL3183322
UNII
EQT3V044TW
EC Number
209-013-8
Nikkaji
J2.652B

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Monoaromatics
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Color/FormLIQUID
Solubility · 2 items

PRACTICALLY INSOL IN WATER; MISCIBLE WITH ABSOLUTE ALCOHOL

SOL IN ALL PROP WITH ACETONE, ETHER

Flash Point165 °F
Boiling Point195-203 °C

Physicochemical properties

Melting point
-2 °C · -2 °C
Boiling point
197 · 197-199 °C(lit.)
Density
1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.541(lit.)
Flash point
165 °F · 165 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H290 (76.4%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P390, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 191 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H227: Combustible liquid [Warning Flammable liquids]

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, 1-(chloromethyl)-2-methyl-

Status: Active Update: 14-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21327

DOT LabelCombustible Liquid
Fire HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Health HazardsExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Hazards SummaryPowerful lachrymator; [Merck Index] Toxic by inhalation, ingestion, and skin absorption; [CAMEO] Corrosive; Causes burns; May cause chemical pneumonitis after inhalation of high concentrations; [MSDSonline]
Reactive GroupHalogenated Organic Compounds

Safety & protection

Fire FightingExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
First AidExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Toxicology

Adverse EffectsDermatotoxin - Skin burns.
Human Toxicity Excerpts · 2 items

/IT IS A/ POWERFUL LACRIMATOR.

STRONG IRRITANT TO...SKIN. /M-XYLYL CHLORIDE/

Safety data

F
19
PPE
Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk
2
tsca
TSCA listed
ridadr
UN 3265 8/PG 2
hs_code
29036990

Chemistry & industry

Uses & manufacturing

Uses · 2 items

Used to make nematocides; [HSDB]

XYLENE DERIVATIVES AS NEMATOCIDES

Methods of Manufacturing...SIMILAR TO THAT OF M-ISOMER: RABJOHN, J AM CHEM SOC 76, 5479 (1954). /M-XYLYL CHLORIDE IS PREPARED FROM M-XYLENE & SULFURYL CHLORIDE: VAN ZANTEN, NAUTA, REC TRAV CHIM 79, 1211 (1960)./
General Manufacturing InformationBenzene, 1-(chloromethyl)-2-methyl-: ACTIVE
Applications · 2 items

Useso-Chloromethyltoluene is a building block that has been used in the preparation of fenarimol analogs showing curative activity in an experimental model of Chagas disease.

General DescriptionA colorless to pale-yellow colored liquid with a pungent odor. Insoluble in water. Slightly denser than water. Flash point 165°F. Contact may irritate skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.

Upstream & downstream products

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]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Related reactions

61 records
New reaction record

Compound notes

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