3-Iodo-4-methylbenzyl alcohol

HCID 5166798CAS 165803-89-4

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Basic information

Standard SMILES: Cc1ccc(CO)cc1I
InChIKey: KOJVNDPZLOBKMK-UHFFFAOYSA-N
Molecular formula: C8H9IO
Average molar mass: 248.06 g/mol
Monoisotopic mass: 247.96981291

Names & identifiers

Preferred name: 3-Iodo-4-methylbenzyl alcohol
IUPAC: (3-iodo-4-methylphenyl)methanol
English name: 3-IODO-4-METHYLBENZYL ALCOHOL 97
Molecular formula: C8H9IO
Molecular weight: 248.06

Names & synonyms

3-Iodo-4-methylbenzyl alcohol165803-89-4DTXSID50409084RefChem:280054DTXCID70359936625-125-3(3-iodo-4-methylphenyl)methanolBenzenemethanol, 3-iodo-4-methyl-MFCD026835573-iodo-4-methyl-benzyl alcohol3-IODO-4-METHYLBENZYL ALCOHOL 97(3-iodo-4-methyl-phenyl)-methanol

Show more names

3-IODO-4-METHYLBENZYL ALCOHOL 97

2-Iodo-4-hydroxymethyl tolueneAKOS015889307CS-16423CS-0097443D75885EN300-212992(3-iodo-4-methyl-phenyl)methanolFT-0734050

Database identifiers

CAS: 165803-89-4
PubChem CID: 5166798
DTXSID: DTXSID50409084
EC Number: 625-125-3
Nikkaji: J2.506.186A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 75 · 75-79 °C(lit.)
Boiling point: 303.8 · 303.8±30.0 °C(Predicted)
Density: 1.751 · 1.751±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
form: solid
pka: 14.1 · 14.10±0.10(Predicted)
color: Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2906290090 · 2906290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.