Basic information
- Standard SMILES
NS(=O)(=O)c1ccc(Cl)cc1- InChIKey
HHHDJHHNEURCNV-UHFFFAOYSA-N- Molecular formula
- C6H6ClNO2S
- Average molar mass
- 191.64 g/mol
- Monoisotopic mass
- 190.9807773
Names & identifiers
- Preferred name
- 4-Chlorobenzenesulfonamide
- IUPAC
- 4-chlorobenzenesulfonamide
- English name
- 4-Chlorobenzenesulfonamide
- Molecular formula
- C6H6ClNO2S
- Molecular weight
- 191.64
Names & synonyms
4-Chlorobenzenesulfonamide98-64-6Benzenesulfonamide, 4-chloro-4-ChlorobenzenesulphonamideDTXSID6052661RefChem:521942DTXCID3031234202-689-5p-Chlorobenzenesulfonamide4-Chlorophenylsulfonamide4-chlorobenzene-1-sulfonamidep-Chlorobenzenesulfamide
Show more names
PCBSPara Chloro Benzene sulfonyl Chlorideadd55051usafma-3NSC 9913p-ChlorobenzenesulfonCelecoxib Impurity 67
p-ChlorophenylsulfonamideBenzenesulfonamide, p-chloro-USAF MA-34-Chloro-benzenesulfonamideADD 55051MFCD00007936NSC 403674CHEMBL804
Database identifiers
- CAS
98-64-6- PubChem CID
- 66824
- DTXSID
DTXSID6052661- ChEMBL
CHEMBL804- ChEBI
CHEBI:143298- EC Number
- 202-689-5
- Nikkaji
- J3.985C
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
Collision Cross Section134.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6052661]
Physicochemical properties
- Melting point
- 140 · 140-144 °C (lit.)
- Boiling point
- 342.2 · 342.2±44.0 °C(Predicted)
- Density
- 1.408 · 1.408 (estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 9.89 · 9.89±0.10(Predicted)
- form
- Powder
- color
- White
- Water Solubility
- 1.322 g/L · 1.322g/L(15 ºC)
- BRN
- 1308891 · 1308891
- InChI
- InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
- InChIKey
- HHHDJHHNEURCNV-UHFFFAOYSA-N
- SMILES
- C1(S(N)(=O)=O)=CC=C(Cl)C=C1
- CAS DataBase Reference
- 98 · 98-64-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 4 · Benzenesulfonamide, 4-chloro-(98-64-6)
- EPA Substance Registry System
- 4 · Benzenesulfonamide, 4-chloro- (98-64-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 302 · P302+P352-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 · 26-36-24/25
- WGK Germany
- 2 · 2
- RTECS
- 1400000 · DB1400000
- TSCA
- TSCA listed
- HS Code
- 29350090 · 29350090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.
Warning
H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 49 reports by companies.；There are 6 notifications provided by 48 of 49 reports by companies with hazard statement code(s).；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 InformationChemical: Benzenesulfonamide, 4-chloro-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2 (98%)；STOT SE 3 (95.9%)
Regulatory information
Regulatory InformationChemical: Benzenesulfonamide, 4-chloro-
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DB1400000
- hs_code
- 29350090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing InformationBenzenesulfonamide, 4-chloro-: INACTIVE
Applications
UsesAnticonvulsant against audiogenic convulsion.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
Syntechem Co.,Ltd[email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [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]
湖北隆信化工实业有限公司15271551270 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都迈斯克医药科技有限公司028-84552636 18084815636 · [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]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
陕西缔都医药化工有限公司+86-29-87569262 +86-15003564040 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
北京华扬致成科技有限公司13716033033 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
天津市嘉涵化工科技有限公司18920613223 86-22-58055669 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
南京皇泰医药科技有限公司025-58803135 18551845925 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
Additional notes
DefinitionChEBI: 4-chlorobenzenesulfonamide is a sulfonamide.
Related reactions
113 records
Linked notes
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