Basic information
- Standard SMILES
O=C(O)c1cccc(Cl)c1Cl- InChIKey
QAOJBHRZQQDFHA-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O2
- Average molar mass
- 191.01 g/mol
- Monoisotopic mass
- 189.95883473
Overview
2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.
Names & identifiers
- Preferred name
- 2,3-Dichlorobenzoic acid
- IUPAC
- 2,3-dichlorobenzoic acid
- English name
- 2,3-Dichlorobenzoic acid
- Molecular formula
- C7H4Cl2O2
- Molecular weight
- 191.01
Names & synonyms
2,3-DICHLOROBENZOIC ACID50-45-3Benzoic acid, 2,3-dichloro-CGP39QV5WFDTXSID5024976BRN 1946217DICHLOROBENZOIC ACID2,3-dichloro-benzoic acidEINECS 200-039-5DTXCID704976AI3-33364CHEBI:166845
Show more names
2,3-Dichlorobenzoic2,3-Dichlorbenzoesure2,3-dichloro-benzoicaci2,3-DICHLOROBENZOIC ACID pure2,3-DichlorobeTIMTEC-BB SBB003641RARECHEM AL BO 03232,3-dichlorobenzoate3-Dichlorobenzoic acid2,3-Dichorobenzoic acid
EC 200-039-5DICHLOROBENZOIC ACID, 2,3-LAMOTRIGINE IMPURITY E [EP IMPURITY]LAMOTRIGINE IMPURITY E (EP IMPURITY)RefChem:442055200-039-5Benzoic acid, 2,4(or 2,5)-dichloro-EINECS 252-788-2
Database identifiers
- CAS
35915-19-6、50-45-3- PubChem CID
- 5765
- DTXSID
DTXSID5024976- ChEMBL
CHEMBL1353833- ChEBI
CHEBI:166845- UNII
- CGP39QV5WF
- EC Number
- 200-039-5
- Nikkaji
- J129.374E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Melting point
- 168 · 168-170 °C (lit.)
- Boiling point
- 273.68 °C · 273.68°C (rough estimate)
- Density
- 1.441 · 1.4410 (rough estimate)
- refractive index
- 1.459 · 1.4590 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- solid
- pka
- 2.53 · 2.53±0.25(Predicted)
- color
- White to Off-White
- Water Solubility
- slightly soluble
- BRN
- 1946217 · 1946217
- InChI
- InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
- InChIKey
- QAOJBHRZQQDFHA-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(Cl)=C1Cl
- CAS DataBase Reference
- 50 · 50-45-3(CAS DataBase Reference)
- FDA UNII
- 39 QV5WF · CGP39QV5WF
- EPA Substance Registry System
- 2 · 2,3-Dichlorobenzoic acid (50-45-3)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39-36-24/25
- WGK Germany
- 2 · 2
- RTECS
- 6475000 · DG6475000
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (42.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, 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 85 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoic acid, 2,3-dichloro-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 17-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11938
Hazard Classes and CategoriesAcute Tox. 4 (42.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DG6475000
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-36-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information
Benzoic acid, 2,3-dichloro-: ACTIVE
Benzoic acid, 2,4(or 2,5)-dichloro-: INACTIVE
Applications
Uses2,3-Dichlorobenzoic acid is the key intermediate for antiepileptic drug Lamotrigine (L173250) and other pharmaceuticals for the treatment of central nervous system (CNS) disorders and disease.
General Description2,3-Dichlorobenzoic acid is an intermediate metabolite of polychlorinated biphenyls (PCBs).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
淄博润恒生物科技有限公司13561657928 13561657928 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
北京世纪裕立化学有限公司010-64446226 13146983882 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
越林试剂021-62960152 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
宁波台康化工有限公司0574-87365517 18074210286 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
天津安浩生物科技有限公司[email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
Additional notes
DefinitionChEBI: 2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.
Related reactions
189 records
Linked notes
Loading…