CAS 5438-36-8 Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy- (HCID 79499)

Names & identifiers

Preferred name: Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy-
IUPAC: 4-hydroxy-3-iodo-5-methoxybenzaldehyde
English name: 5-Iodovanillin
Molecular formula: C8H7IO3
Molecular weight: 278.04

Names & synonyms

5-Iodovanillin4-Hydroxy-3-iodo-5-methoxybenzaldehyde5 IodovanillinBenzaldehyde, 4-hydroxy-3-iodo-5-methoxy-EINECS 226-617-7NSC 16678DTXSID3063885FBBCSYADXYILEH-UHFFFAOYSA-RefChem:561377DTXCID0041694226-617-7InChI=1/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

Show more names

AKOS B0041795-IodovanilinIodovanillin,5-AKOS BBS-000046405-Iodovanillin>5-Iodovanillin,97%5-Iodovanillin 97%5-IODOVANILLIC ACID

5438-36-8MFCD000069413-methoxy-4-hydroxy-5-iodobenzaldehyde5-iodovanilline5-iodo vaniline4-Hydroxy-3-iodo-5-methoxybenzaldehyde; 3-Iodo-4-hydroxy-5-methoxybenzaldehyde; 3-Iodo-5-methoxy-4-hydroxybenzaldehyde; 4-Hydroxy-5-iodo-3-methoxybenzaldehyde; 5-Iodo-3-methoxy-4-hydroxybenzaldehyde; NSC 16678NSC166783-iodo-4-hydroxy-5-methoxybenzaldehyde

Database identifiers

CAS: 5438-36-8
PubChem CID: 79499
DTXSID: DTXSID3063885
EC Number: 226-617-7
Nikkaji: J218.024C

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 183 · 183-185 °C (lit.)
Boiling point: 304 ℃ · 304℃
Density: 1.909 · 1.909
Flash point: 138 ℃ · 138℃
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: Fine Crystalline Powder
pka: 6.34 · 6.34±0.23(Predicted)
color: Light yellow
Sensitive: Light Sensitive
BRN: 2049762 · 2049762
InChI: InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey: FBBCSYADXYILEH-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(O)C(I)=C1
CAS DataBase Reference: 5438 · 5438-36-8(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzaldehyde, 4-hydroxy-3-iodo-5-methoxy- (5438-36-8)
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: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 38220090 · 38220090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 (97.8%): 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 46 reports by companies from 6 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 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 38220090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 4-hydroxy-3-iodo-5-methoxy-: INACTIVE

Applications

Uses5-Lodovanillin was used in the characterization of 5-Iodoacetovanillone. 5-Iodovanillin has also been used in the synthesis of platelet activating factor antagonist L-659,989.