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:?Xn,Xi
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

View all

6. Synthesis Route

771-50-6Total: 34 Synthesis Route

83-34-1 207 Suppliers

771-50-6 302 Suppliers

Literatures:
Chemische Berichte, , vol. 21, p. 1930 Gazzetta Chimica Italiana, , vol. 18, p. 387
Yield: null

83-34-1 207 Suppliers

120-72-9 322 Suppliers

1477-50-5 271 Suppliers

771-50-6 302 Suppliers

Literatures:
Chemische Berichte, , vol. 21, p. 1930 Gazzetta Chimica Italiana, , vol. 18, p. 387 Chemische Berichte, , vol. 21, p. 673
Yield: null

942-24-5 83 Suppliers

771-50-6 302 Suppliers

Literatures:
Zaletova, Janka; Dzurilla, Milan; Kutschy, Peter; Pazdera, Pavel; Kovacik, Vladimir; Aldoelfi, Juraj; Bekesova, Slavka Collection of Czechoslovak Chemical Communications, 2004 , vol. 69, # 2 p. 453 - 460
Yield: ~62%

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7. Precursor and Product

precursor:

59496-25-2

83-34-1

13240-40-9

576-15-8

700-06-1

22980-09-2

5457-28-3

120-72-9

703-80-0

78860-40-9

942-24-5

487-89-8

65610-87-9

1670-85-5

22582-68-9

83451-61-0

14618-45-2

2592-05-4

View all

product :

59496-25-2

482-89-3

32387-21-6

942-24-5

487-89-8

108438-43-3

39891-70-8

154287-01-1

15317-58-5

27018-76-4

1670-85-5

603-76-9

57778-93-5

View all

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==

9. Recommended Suppliers

Global(303)Suppliers

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Jinlan Pharm-Drugs Technology Co., Limited 8YRS	3-Indoleformic acid Purity：99% Packing：25KG/DRUM FOB Price:100 USD/Kilogram Inquire Products:Veterinary products,Nutrition products,Agrochemicals,Active pharmaceutical Ingredients,Custom systhesis,Contract manufacturing Tel:86-571-85829152 Email:market@royalpharms.com
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