3,5-Bis(benzyloxy)-alpha-chlorotoluene

HCID 74339

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Basic information

CAS: 1699-59-8
Standard SMILES: ClCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: DDAGFZBQVSGXJN-UHFFFAOYSA-N
Molecular formula: C21H19ClO2
Average molar mass: 338.8 g/mol
Monoisotopic mass: 338.10735753

Names & identifiers

Preferred name: 3,5-Bis(benzyloxy)-alpha-chlorotoluene
IUPAC: 4-(chloromethyl)-1,2-bis(phenylmethoxy)benzene
English name: 3,4-Dibenzyloxybenzyl chloride
Molecular formula: C21H19ClO2
Molecular weight: 338.83

Names & synonyms

1699-59-83,4-Dibenzyloxybenzyl chloride4-(chloromethyl)-1,2-bis(phenylmethoxy)benzene3,5-Bis(benzyloxy)-alpha-chlorotolueneMN3EA7E8G9EINECS 216-927-0NSC-144249DTXSID90168769NSC 144249RefChem:91375DTXCID1091260216-927-0

Show more names

3,4-Dibenzyloxybenzyl chloride,99%3,4-DIBENZYLOXYBENZYL CHLORIDE 99%3,5-bis(benzyloxy)-?-chlorotoluene

DDAGFZBQVSGXJN-UHFFFAOYSA-N(((4-(Chloromethyl)-1,2-phenylene)bis(oxy))bis(methylene))dibenzene3,4-Bis(Benzyloxy)benzyl chlorideMFCD00004778Toluene, 3,4-bis(benzyloxy)-.alpha.-chloro-Benzene, 4-(chloromethyl)-1,2-bis(phenylmethoxy)-NSC144249UNII-MN3EA7E8G9

Database identifiers

CAS: 1699-59-8
PubChem CID: 74339
DTXSID: DTXSID90168769
UNII: MN3EA7E8G9
EC Number: 216-927-0
Nikkaji: J203.085C

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 337

Physicochemical properties

Melting point: 41 · 41-43 °C(lit.)
Boiling point: 455.07 °C · 455.07°C (rough estimate)
Density: 1.0887 · 1.0887 (rough estimate)
refractive index: 1.533 · 1.5330 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C21H19ClO2/c22-14-19-11-12-20(23-15-17-7-3-1-4-8-17)21(13-19)24-16-18-9-5-2-6-10-18/h1-13H,14-16H2
InChIKey: DDAGFZBQVSGXJN-UHFFFAOYSA-N
SMILES: ClCc1ccc(OCc2ccccc2)c(OCc3ccccc3)c1
FDA UNII: 3 EA7E8G9 · MN3EA7E8G9
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338-P310
target organs: Respiratory system
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-36/37
Safety Statements: 26 · 26-27-28-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
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. 1BSTOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29093090
risk_code: 34-36/37
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H314-H335
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
Precautionary statements: P261-P280-P305+P351+P338-P310