Basic information
- CAS
1224699-05-1- Standard SMILES
O=C(O)c1ccc2[nH]cc(Cl)c2c1- InChIKey
MZUYNTLMQOTJOQ-UHFFFAOYSA-N- Molecular formula
- C9H6ClNO2
- Average molar mass
- 195.6 g/mol
- Monoisotopic mass
- 195.0087061
Names & identifiers
- Preferred name
- 3-chloro-1H-indole-5-carboxylic acid
- IUPAC
- 3-chloro-1H-indole-5-carboxylic acid
- English name
- 3-chloro-1H-indole-5-carboxylic acid
- Molecular formula
- C9H6ClNO2
- Molecular weight
- 195.6
Names & synonyms
3-chloro-1H-indole-5-carboxylic acid1224699-05-1RefChem:499656891-280-0MFCD20641935SCHEMBL26717443-chloro-5-indolecarboxylic acid3-Chloroindole-5-carboxylic AcidMZUYNTLMQOTJOQ-UHFFFAOYSA-NSY294238DB-105437CS-0338532
Show more names
1H-Indole-5-carboxylic acid, 3-chloro-
EN300-2795735
Database identifiers
- CAS
1224699-05-1- PubChem CID
- 21998723
- EC Number
- 891-280-0
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 449.7 · 449.7±25.0 °C(Predicted)
- Density
- 1.548 · 1.548±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.19 · 4.19±0.30(Predicted)
- Appearance
- Light brown to yellow Solid
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 2 reports by companies from 1 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Chemistry & industry
Suppliers6 total
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
无锡捷化医药科技有限公司83588313 18800520310 · [email protected]
上海景容化学科技有限公司021-60546673 13701861782 · [email protected]
Hefei Hirisun Pharmatech Co., Ltd+8615056975894 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
1 records
Compound notes
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