CAS 412947-54-7 Methyl 3-amino-4-iodobenzoate (HCID 21628210)

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Basic information

CAS: 412947-54-7
Standard SMILES: COC(=O)c1ccc(I)c(N)c1
InChIKey: WJEBNIVVLJEIKE-UHFFFAOYSA-N
Molecular formula: C8H8INO2
Average molar mass: 277.06 g/mol
Monoisotopic mass: 276.9599765

Names & identifiers

Preferred name: Methyl 3-amino-4-iodobenzoate
IUPAC: methyl 3-amino-4-iodobenzoate
English name: Methyl 3-amino-4-iodobenzoate
Molecular formula: C8H8INO2
Molecular weight: 277.06

Names & synonyms

METHYL 3-AMINO-4-IODOBENZOATE412947-54-7MFCD080642253-Amino-4-iodobenzoic acid methyl estermethyl 3-amino-4-iodo-benzoateBenzoic acid, 3-amino-4-iodo-, methyl esterSCHEMBL148621methyl-3-amino-4-iodobenzoateDTXSID70616435WJEBNIVVLJEIKE-UHFFFAOYSA-NCL8547AKOS009463145

Show more names

3-amino-4-iodobenzoate

CS-W008063DS-13873-amino-4-iodo-benzoic acid methyl esterSY046979DB-070173ST51040100EN300-1254868F093480

Database identifiers

CAS: 412947-54-7
PubChem CID: 21628210
DTXSID: DTXSID70616435
EC Number: 678-871-7
Nikkaji: J2.549.145I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 134 · 134-136°C
Boiling point: 344.3 · 344.3±32.0 °C(Predicted)
Density: 1.826 · 1.826±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 1.39 · 1.39±0.10(Predicted)
Appearance: Yellow to brown Solid
Water Solubility: Slightly soluble in water.
Sensitive: Light Sensitive
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xn
safety_code: 26-36/37
Hazard statements: H301-H315-H319-H335
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesMethyl 3-amino-4-iodobenzoate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.