CAS 824-98-6 3-Methoxybenzyl chloride (HCID 69994)

Names & identifiers

Preferred name: 3-Methoxybenzyl chloride
IUPAC: 1-(chloromethyl)-3-methoxybenzene
English name: 3-Methoxybenzyl chloride
Molecular formula: C8H9ClO
Molecular weight: 156.61

Names & synonyms

3-Methoxybenzyl chloride1-(Chloromethyl)-3-methoxybenzenem-(Chloromethyl)anisolem-Methoxybenzyl chlorideAnisole, m-(chloromethyl)-Toluene, .alpha.-chloro-m-methocy-EINECS 212-541-1.alpha.-Chloro-3-methoxytolueneDTXSID80231719NSC 268684RefChem:94634alpha-Chloro-3-methoxytoluene

Show more names

AKOS BBS-000038623-Methoxybenzyl chlo3-CHLOROMETHYLANISOLE3-methoxychlorobenzyl3-Methoxybenzalchloridea-Chloro-m-methoxytolueneMETA-(CHLOROMETHYL)ANISOL

DTXCID60154210Toluene, alpha-chloro-m-methocy-212-541-1InChI=1/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1HVGISFWWEOGVMED-UHFFFAOYSA-N824-98-63-(Chloromethyl)anisoleBenzene, 1-(chloromethyl)-3-methoxy-

Database identifiers

CAS: 824-98-6
PubChem CID: 69994
DTXSID: DTXSID80231719
UNII: NAG2TC49EB
EC Number: 212-541-1
Nikkaji: J134.894I

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 95.3

Physicochemical properties

Melting point: 101.67 °C · 101.67°C
Boiling point: 124 °C13 · 124 °C13 mm Hg(lit.)
Density: 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.544(lit.)
Flash point: 215 °F · 215 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Methanol (Slightly)
form: clear liquid
color: Colorless to Light yellow
Specific Gravity: 1.157 · 1.157 (20/4℃)
Sensitive: Moisture Sensitive
BRN: 636684 · 636684
InChI: 1S/C8H9ClO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKey: VGISFWWEOGVMED-UHFFFAOYSA-N
SMILES: COc1cccc(CCl)c1
CAS DataBase Reference: 824 · 824-98-6(CAS DataBase Reference)
FDA UNII: 2 TC49EB · NAG2TC49EB
NIST Chemistry Reference: -3 · «alpha»-Chloro-3-methoxytoluene(824-98-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 1 · 1
F: 19 · 19-21
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29093090 · 29093090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information3-Methoxybenzyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 19-21
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 1
ridadr: UN 3265 8/PG 2
hs_code: 29093090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 1 item

Uses3-Methoxybenzyl chloride was used to alkylate 8-benzyloxy-2(1H)-quinolinone in the presence of DMF and NaH. It was also used in the synthesis of diarylmethanes via in situ organozinc-mediated, palladium-catalyzed cross-coupling between benzyl and aryl halide.

Upstream & downstream products

Upstream raw materials

Benzenemethanol, 3-methoxy-, 1-methansulfonate Benzenemethanol, 3-methoxy-, 1-(4-methylbenzenesulfonate)1-(dimethoxymethyl)-3-methoxybenzene 3-Hydroxybenzaldehyde 4-Formylmorpholine Chlorine Dimethyl sulfate m-Anisyl alcohol 3-Methylanisole 3-Methoxybenzaldehyde

Downstream products

Benzene, 1-(ethoxymethyl)-3-methoxy-Methyl acetate ethyl 3-(3-methoxyphenyl)-2,2-dimethylpropanoate (((4-Methoxycyclohex-3-en-1-yl)oxy)methyl)benzene Potassium Trifluoro(3-methoxybenzyl)borate

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]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

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

怀化宝华生物科技有限公司0519-82698292 · [email protected]

Related reactions

218 records

New reaction record

HRID 18770As reactantuspto-grants-2010_06

HRID 35529As reactantuspto-grants-1988_08

HRID 78085As reactantuspto-grants-2014_09

HRID 78166As reactantuspto-grants-2014_09

HRID 80616As reactantuspto-grants-2014_09

HRID 100108As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 100353As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 112845As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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Basic information