3-Iodobenzyl alcohol

HCID 42300
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
57455-06-8
Standard SMILES
OCc1cccc(I)c1
InChIKey
QGCCNWSXJHGUNL-UHFFFAOYSA-N
Molecular formula
C7H7IO
Average molar mass
234.03 g/mol
Monoisotopic mass
233.95416284

Names & identifiers

Preferred name
3-Iodobenzyl alcohol
IUPAC
(3-iodophenyl)methanol
English name
3-IODOBENZYL ALCOHOL
Molecular formula
C7H7IO
Molecular weight
234.03

Names & synonyms

3-IODOBENZYL ALCOHOL(3-Iodophenyl)methanol57455-06-8Benzyl alcohol, m-iodo-3-IODO-BENZYL ALCOHOLEINECS 260-744-9BRN 3234821UNII-ASC64V76VRDTXSID002060654-06-00-02606 (Beilstein Handbook Reference)RefChem:94456DTXCID00128556
Show more names
3-Iodobenzenemethanolm-iodo-benzylalcohoRARECHEM AL BD 07093-IODOBENZYL ALCOHOCompound T21214(SC)3-iodo-benzenemethano3-IodobenzylAlcohol>
260-744-9InChI=1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5HQGCCNWSXJHGUNL-UHFFFAOYSA-Nm-Iodobenzyl alcohol3-IodobenzylalcoholBenzenemethanol, 3-iodo-MFCD000046353-Hydroxymethyl-1-iodobenzene

Database identifiers

CAS
57455-06-8
PubChem CID
42300
DTXSID
DTXSID00206065
UNII
ASC64V76VR
EC Number
260-744-9
Nikkaji
J69.040F

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
9

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Boiling point
252 °C711 · 252 °C711 mm Hg(lit.)
Density
1.842 g/mL · 1.842 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.636(lit.)
Flash point
230 °F · >230 °F
storage temp.
2 · 2-8°C, protect from light
pka
14.09 · 14.09±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 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 Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves
wgk
3
rtecs
DO8318000
hs_code
29062990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications

Uses3-Iodobenzyl alcohol was used in the preparation of:6-(3-iodo-benzyloxy)-9H-purin-2-ylamine3-(1-methylethenyl)benzenemethanol3-ethenylbenzenemethanoldendritic iron(II) porphyrins

General Description3-Iodobenzyl alcohol undergoes cross-coupling reaction with zinc reagent to yield 3R-tert-butoxycarbonylamino-4-(3-hydroxymethylphenyl)butanoic acid benzyl ester.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

58 records
New reaction record

Compound notes

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