Benzoic acid, 2-iodo-, methyl ester

HCID 69132CAS 610-97-9
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccccc1I
InChIKey
BXXLTVBTDZXPTN-UHFFFAOYSA-N
Molecular formula
C8H7IO2
Average molar mass
262.04 g/mol
Monoisotopic mass
261.94908

Names & identifiers

Preferred name
Benzoic acid, 2-iodo-, methyl ester
IUPAC
methyl 2-iodobenzoate
English name
Methyl 2-iodobenzoate
Molecular formula
C8H7IO2
Molecular weight
262.04

Names & synonyms

Methyl 2-iodobenzoate610-97-92-Iodobenzoic acid methyl esterMethyl o-iodobenzoateBenzoic acid, 2-iodo-, methyl esterBenzoic acid, o-iodo-, methyl esterHCW7KL2LZNEINECS 210-243-6NSC 34638NSC-34638AI3-11097DTXSID7060594
Show more names
IBM2-Iodobenzoate2-Iodo Methyl Benzoatemethyl iodobenzoateMethy1O-Methyl iodideMethyl 2-iodobenzoRARECHEM AL BF 0562Methyl-2-iodbenzoat
RefChem:565656DTXCID6042941Benzoic acid, o-iodo-, methyl ester (8CI)210-243-6Methyl-2-iodobenzoateMFCD000163512-Iodo-Benzoic Acid Methyl EsterMETHYL2-IODOBENZOATE

Database identifiers

CAS
610-97-9
PubChem CID
69132
DTXSID
DTXSID7060594
UNII
HCW7KL2LZN
EC Number
210-243-6
Nikkaji
J96.150G

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

Kovats Retention Index1439；1439

Physicochemical properties

Melting point
64 °C · 64°C
Boiling point
149 · 149-150 °C/10 mmHg (lit.)
Density
1.784 g/mL · 1.784 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.604(lit.)
Flash point
230 °F · >230 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (98.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 85 reports by companies from 10 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

Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639
Hazard Classes and CategoriesSkin Irrit. 2 (98.8%)；Eye Irrit. 2A (98.8%)；STOT SE 3 (97.6%)

Regulatory information

Regulatory InformationStatus: No longer Valid Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24639

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
hs_code
29163990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-iodo-, methyl ester: INACTIVE
Applications · 2 items

UsesMethyl 2-iodobenzoate may be used in the preparation of:N-substituted 4-methylene-3,4-dihydro-1(2H)-isoquinolin-1-onesmethyl diphenylacetylene-2-carboxylatemethyl 2-heptynylphenylbenzoate(E)-2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoic acid methyl ester4-(2-carbomethoxyphenyl)-3-(1-methylethoxy)cyclobut-3-ene-1,2-dione3-(2-carbomethoxyphenyl)-4-methylcyclobuten-3-ene-1,2-dione 2-(ethylene acetal)

General DescriptionMethyl 2-iodobenzoate can be prepared from 2-iodobenzoic acid via esterification. It undergoes cobalt-catalyzed cyclization with aldehydes to form phthalide derivatives. The microbial dihydroxylation of methyl 2-iodobenzoate forms a nonracemic iodocyclohexene carboxylate intermediate. This intermediate forms the precursor for preparing kibdelone C.

Upstream & downstream products

Suppliers50 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]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

67 records
New reaction record

Linked notes

Loading…