CAS 217479-60-2 2,4,6-Trichlorobenzyl alcohol (HCID 4582574)

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Basic information

CAS: 217479-60-2
Standard SMILES: OCc1c(Cl)cc(Cl)cc1Cl
InChIKey: WKJWKKDGJLKFER-UHFFFAOYSA-N
Molecular formula: C7H5Cl3O
Average molar mass: 211.5 g/mol
Monoisotopic mass: 209.940598

Names & identifiers

Preferred name: 2,4,6-Trichlorobenzyl alcohol
IUPAC: (2,4,6-trichlorophenyl)methanol
English name: 2 4 6-Trichlorobenzyl alcohol 97
Molecular formula: C7H5Cl3O
Molecular weight: 211.47

Names & synonyms

2,4,6-Trichlorobenzyl alcohol217479-60-2DTXSID10404510RefChem:82098DTXCID40355364626-325-3WKJWKKDGJLKFER-UHFFFAOYSA-N(2,4,6-trichlorophenyl)methanolMFCD030938912,4,6-trichlorobenzylalcoholBenzenemethanol, 2,4,6-trichloro-CL8689

Show more names

2 4 6-Trichlorobenzyl alcohol 97

2,4,6-Trichlorobenzyl alcohol, 97%DS-1059SY107273EN300-1073540ghl.PD_Mitscher_leg0.514ghl.PD_FT-0720508246-Trichlorobenzyl alcohol

Database identifiers

CAS: 217479-60-2
PubChem CID: 4582574
DTXSID: DTXSID10404510
EC Number: 626-325-3
Nikkaji: J2.173.306G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 119

Physicochemical properties

Melting point: 98 · 98-101 °C (lit.)
Boiling point: 299.4 · 299.4±35.0 °C(Predicted)
Density: 1.52 · 1.520±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 13.18 · 13.18±0.10(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C7H5Cl3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2,11H,3H2
InChIKey: WKJWKKDGJLKFER-UHFFFAOYSA-N
SMILES: OCc1c(Cl)cc(Cl)cc1Cl
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications

Chemistry & industry

Applications · 1 item

Uses2,4,6-Trichlorobenzyl Alcohol is an intermediate in the synthesis of 1,3,5-Trichloro-2-methylbenzene (T774363). 1,3,5-Trichloro-2-methylbenzene can be used as reactant/reagent in hydrodechlorination process and catalysts for the production of 2,6-dichlorotoluene from polychlorotoluene-containing mixtures. Also, it is derived from 2,4,6-Trichlorobenzoic Acid (T774715), which is a possible degradation intermediate of Polychlorinated Biphenyls (PCBs) in contaminated soil, suggesting the occurrence of microbial transformation processes over time.