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771-50-6 structure

3-Indoleformic acid

Iupac Name:1H-indole-3-carboxylic acid
CAS No.:771-50-6
EINECS(EC#): 212-231-6
Molecular Weight:161.16
Molecular Formula:C9H7NO2 (isomer)
1. Names and Identifiers
1.1 Synonyms

.beta.-indolylcarboxylic acid 133558-EP2295421A1 1H-indole-3-carboxylate 1h-indole-3-carboxylic acid 1-indole-3-carboxylic acid 3-carboxy-1h-indole 3-carboxyindole 3-indole carboxylic 3-indole carboxylic acid 3-indole formic acid 3-indolecarboxylic acid 3-indolylcarboxylate 3-indolylcarboxylic acid 4AHU 59711r38b0 71i506 A9767 AB0010860 AB00443727-03 AB1005666 AC1L2CUE AC1Q1HJL AC1Q740Y AC1Q7411 AC-2264 ACMC-1BDYE ACN-S002803 ACT03587 AJ-15332 AK-46089 AKOS001071938 ALBB-007628 AN-14112 ANW-36957 AS06042 B-3816 BB_SC-1488 BBL001471 BC203227 beta-indolylcarboxylic acid BG00601043 BG01500921 BG01500922 CHEBI:24809 CHEMBL387527 CM13587 DB-011569 DTXSID50227886 EBD44492 einecs 212-231-6 EN300-13123 F2147-0150 formic acid/methanoic acid FS-1053 FT-0082981 FT-0627218 HE272636 HTS001476 I0028 I14-9453 I-2320 ico indole - 3 carboxylate indole - 3 carboxylic acid indole 3-carboxylic acid indole, 3-carboxylic acid indole-3 carboxylic acid indole-3-carboxylate indole-3-carboxylic acid indole-3-carboxylic acid, 98% 1g indole-3-carboxylic acid, purum, >=98.0% (t) indole-3-carboxylic acid, reagentplus(r), 99% indole-3-carboxylic acid, vetec(tm) reagent grade, 98% indole-3-carboxylicacid indole-beta-carboxylic acid J-400967 KB-236336 KB-52662 KMAKOBLIOCQGJP-UHFFFAOYSA-N KS-00000CF3 LS-81440 MCULE-9692083886 mfcd00005624 MOLPORT-000-142-458 OPREA1_560034 PUBCHEM1692 Q-102571 RP02171 RTC-060669 SBB003952 SC-06727 SCHEMBL64182 SDCCGMLS-0065969.P001 ST066880 ST2408917 STK500561 SY004104 TC-060669 TL806406 TRA0023799 tropisetron impurity b, european pharmacopoeia (ep) reference standard Z89283908 ZINC158741

1.2 Inchi
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
1.3 InChkey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)C(=O)O
2. 3D Conformer
3. Properties
3.1 Appearance
off white crystals
3.2 Density
1.408
3.3 Melting Point
230-235℃
3.4 Boiling Point
419.6 °C at 760 mmHg
3.5 Flash Point
207.6 °C
3.6 Solubility
SOLVENT
3.7 Other physical and chemical properties
Solid
3.8 HS Code
2942000000
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R21/22;R36/37/38
4.3 Safety Statements
S26;S36/37/39
4.4 Safety

Safety Information of Indole-3-carboxylic acid (771-50-6):
Hazard Codes:?HarmfulXn,IrritantXi
Hazard Note: Irritant
Risk Statements: 36/37/38-21/22
36/37/38: Irritating to eyes, respiratory system and skin
21/22: Harmful in contact with skin and if swallowed
Safety Statements: 22-24/25-36/37/39-26
22: Do not breathe dust
24/25: Avoid contact with skin and eyes
36/37/39: Wear suitable protective clothing, gloves and eye/face protection
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany: 3
RTECS: NK7882892

4.5 Specification

? Indole-3-carboxylic acid (771-50-6) is light beige?powder, known as?1H-Indole-3-carboxylic acid ;?3-Indolecarboxylic acid ; 3-Indolylcarboxylic acid ; Acide 1H-indole-3-carboxylique ; Indole-3-carboxylicacid .?It is incompatible with?strong oxidizing agents, strong reducing agents, strong acids, strong bases, bases. When heated to decomposition, it yields?Nitrogen oxides, Carbon monoxide , Carbon dioxide . Indole-3-carboxylic acid (771-50-6) is mainly used?for the synthesis of Tropisetron .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C9H7NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:161.048
  • Monoisotopic Mass:161.048
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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