2-Chloro-4-(methylsulfonyl)benzoic acid

HCID 735863
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
53250-83-2
Standard SMILES
CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIKey
CTTWSFIIFMWHLQ-UHFFFAOYSA-N
Molecular formula
C8H7ClO4S
Average molar mass
234.66 g/mol
Monoisotopic mass
233.97535738

Names & identifiers

Preferred name
2-Chloro-4-(methylsulfonyl)benzoic acid
IUPAC
2-chloro-4-methylsulfonylbenzoic acid
English name
2-Chloro-4-methylsulphonylbenzoic acid
Molecular formula
C8H7ClO4S
Molecular weight
234.66

Names & synonyms

2-Chloro-4-(methylsulfonyl)benzoic acidBenzoic acid, 2-chloro-4-(methylsulfonyl)-DTXSID10201364EC 406-520-8RefChem:86228DTXCID10123855406-520-8629-965-153250-83-22-Chloro-4-methylsulfonylbenzoic acid2-chloro-4-methylsulphonylbenzoic acid2-chloro-4-methanesulfonylbenzoic acid
Show more names
2-Chloro-4-MetRARECHEM AL BE 1445TIMTEC-BB SBB0032542-Chloro-4-methylsulBupropion Impurity 462-chloro-4-sulfonyl acid2-Chloro-4-mesylbenzoic acid2-chloro-4-methylsulfonylbenzoate2-Chloro-4-methylsulfonylbenzoic a2-Chlor-4-(methylsulfonyl)benzoesure
MFCD002164962-chloro-4-(methylsulphonyl)benzoic acid2-Chloro-4-(methanesulfonyl)benzoic acidMaybridge1_0041332-chloro-4-methylsulfonyl-benzoic acid2-Chloro-4-MethanesulfonYl-Benzoic AcidVismodegib Impurity 31ICIA0051-CMBA

Database identifiers

CAS
53250-83-2
PubChem CID
735863
DTXSID
DTXSID10201364
UNII
PM45Q33ZR6
EC Number
406-520-8、629-965-1
Nikkaji
J416.778C

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
79.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
14

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physicochemical properties

Melting point
192 · 192-193 °C
Boiling point
454.8 · 454.8±45.0 °C(Predicted)
Density
1.4452 · 1.4452 (estimate)
storage temp.
Sealed in dry,Room Temperature
pka
2.09 · 2.09±0.25(Predicted)
form
Powder

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 2 items

Commission Regulation (EC) No 1490/2002

Status: Cease Manufacture Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8500

Hazard Classes and Categories · 4 items

Eye Dam. 1 (100%)

Acute Tox. 4 (25%)

Eye damage - category 1

Eye Dam. 1

Safety data

wgk
WGK 3
hs_code
29309090
risk_code
41-36/37/38
Signal word
Danger
Symbol(GHS)
GHS05
hazard_code
Xi

Chemistry & industry

Uses & manufacturing

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

Applications

Uses2-Chloro-4-methylsulphonylbenzoic acid is an intermediate between the herbicides sulfadiazine and nifedipine.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Related reactions

25 records
New reaction record

Compound notes

Loading…