HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid

HCID 2821908
NotesReactions
Basic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
80194-68-9
Standard SMILES
O=C(O)c1ncc(C(F)(F)F)cc1Cl
InChIKey
HXRMCZBDTDCCOP-UHFFFAOYSA-N
Molecular formula
C7H3ClF3NO2
Average molar mass
225.55 g/mol
Monoisotopic mass
224.9804405

Names & identifiers

Preferred name
3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
IUPAC
3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
English name
3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid
Molecular formula
C7H3ClF3NO2
Molecular weight
225.55

Names & synonyms

3-chloro-5-(trifluoromethyl)pyridine-2-carboxylic AcidDTXSID101001096RefChem:500120DTXCID401428051692-407-080194-68-93-Chloro-5-(trifluoromethyl)picolinic acidMFCD002774823-Chloro-5-trifluoromethylpyridine-2-carboxylic acid2-PYRIDINECARBOXYLIC ACID, 3-CHLORO-5-(TRIFLUOROMETHYL)-3-Chloro-5-trifluoromethyl-pyridine-2-carboxylic acid3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINECARBOXYLIC ACID
Show more names
3-CHLORO-5-(TRIFLUOROMETHYL)-A-PICOLINICBUTTPARK 27\01-873-Chloro-5-(trifluoromethyl)picolinicaci3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylateacid5-Chloro-3-(trifluoromethyl)-2-pyridinecarboxylic acid2-Pyridinecarboxylicacid, 3-chloro-5-(trifluoroMethyl)-2-pyridinecarboxylic acid, 3-chloro-6-(trifluoroMethyl)-3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylicacid,97%
HMS1665F08CCG-53260GEO-0322787OR96929TFluopyram-PCAUNII-87OR96929Tfluopicolide TP23-Chloro-5-(trifluoromethyl)-2-pyridinecarboxylicacid

Database identifiers

CAS
80194-68-9
PubChem CID
2821908
DTXSID
DTXSID101001096
UNII
87OR96929T
EC Number
692-407-0

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
50.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
1
Heavy atoms
14
Formal charge
0
Complexity
233

Physicochemical properties

Melting point
141 · 141-143°
Boiling point
269.6 · 269.6±40.0 °C(Predicted)
Density
1.603 · 1.603±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility
DMSO (Slightly), Methanol (Slightly)
form
powder to crystal
pka
1.77 · 1.77±0.25(Predicted)
color
White to Light yellow
InChI
InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)
InChIKey
HXRMCZBDTDCCOP-UHFFFAOYSA-N
SMILES
C1(C(O)=O)=NC=C(C(F)(F)F)C=C1Cl
FDA UNII
87 OR96929T · 87OR96929T
EPA Substance Registry System
2 · 2-Pyridinecarboxylic acid, 3-chloro-5-(trifluoromethyl)- (80194-68-9)
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
315 · H315-H319-H335
Precautionary statements
261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HazardClass
IRRITANT
HS Code
2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (75%): 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, P317, 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 3 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

Regulatory InformationCommission Regulation (EU) No 188/2011
Hazard Classes and CategoriesAcute Tox. 4 (50%);Acute Tox. 4 (50%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 4 (50%);STOT SE 3 (75%)

Regulatory information

Regulatory InformationCommission Regulation (EU) No 188/2011

Safety data

hs_code
2933399990
Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H315-H319-H335
Precautionary statements
P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Upstream & downstream products

Downstream products

3-Chloro-2-(chlorocarbonyl)-5-(trifluoromethyl)pyridine, 3-Chloro-5-(trifluoromethyl)picolinoyl chloride

Suppliers100 total

宁波振岳医药科技有限公司19817745290 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
安徽合诺生物科技有限公司0555-2761852
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
Jinan Liheng Biotechnology Co., Ltd.15865262812 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
阿法埃莎(中国)化学有限公司400-6106006 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
石家庄德科达化工有限公司0311-67790228 15531158659 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
苏州新瑞生物科技有限公司13401437572 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
常州环灵化工有限公司89803005 18206112582 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
广东谦进化学试剂有限公司0751-2818792 13435114148 · [email protected]
江苏威凯尔医药科技有限公司025-58741518 13327700685 · [email protected]
南京唯博特医药科技有限公司18066048793; 18014498793 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
北京伊诺凯科技有限公司15652467323 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
赛纳斯特化学(欢迎点击联系)021-60343070
武汉凯美克化学科技有限公司027-87342388 18086026008 · [email protected]
上海裕兰生物科技有限公司021-57171705 13817537615 · [email protected]
西安速加医药科技有限公司029-86115547 17791676824 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
西安新诺化学科技有限公司15332490153 · [email protected]
天津詹士顿医药科技有限公司022-60131465 18920720807 · [email protected]
北京六合宁远医药科技股份有限公司010-60400365-8001 15910885229 · [email protected]
诺尔凯立科技有限公司86-(0)21-31261262 373522135 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
北京汇科盈生物科技有限公司15210661751 · [email protected]
艾吉析科技(上海)有限公司17721401538;17717235263 17721401538 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

Related reactions

21 records
New reaction record
HRID 138930 reaction equation
HRID 138930As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 203885 reaction equation
HRID 203885As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 405720 reaction equation
HRID 405720As reactantuspto-grants-2014_06
HRID 405752 reaction equation
HRID 405752As reactantuspto-grants-2014_06
HRID 517036 reaction equation
HRID 517036As reactantuspto-grants-2015_08
HRID 517070 reaction equation
HRID 517070As reactantuspto-grants-2015_08
HRID 650477 reaction equation
HRID 650477As productuspto-grants-2001_08
HRID 650478 reaction equation
HRID 650478As reactantuspto-grants-2001_08
Page 1 of 3

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes