5-(Chlorosulfonyl)-2-methylbenzoic acid

HCID 308449
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Basic information

CAS
89001-57-0
Standard SMILES
Cc1ccc(S(=O)(=O)Cl)cc1C(=O)O
InChIKey
FMWIOAWRARBKDQ-UHFFFAOYSA-N
Molecular formula
C8H7ClO4S
Average molar mass
234.66 g/mol
Monoisotopic mass
233.97535738

Names & identifiers

Preferred name
5-(Chlorosulfonyl)-2-methylbenzoic acid
IUPAC
5-chlorosulfonyl-2-methylbenzoic acid
English name
Benzoic acid, 5-(chlorosulfonyl)-2-methyl- (9CI)
Molecular formula
C8H7ClO4S
Molecular weight
234.66

Names & synonyms

5-(Chlorosulfonyl)-2-methylbenzoic acid89001-57-0DTXSID30308844RefChem:300379DTXCID002599705-chlorosulfonyl-2-methylbenzoic acid5-(Chlorosulfonyl)-2-methylbenzenecarboxylic acidMFCD03989642Benzoic acid, 5-(chlorosulfonyl)-2-methyl- (9CI)5-Chlorosulfonyl-2-methyl-benzoic acidNSC 210248Benzoic acid, 5-(chlorosulfonyl)-2-methyl-
Show more names
5-(Chlorosulfonyl)5-(Chlorosulphonyl)-2-methylbenzoic acid5-(Chlorosulphonyl)-o-toluic acid, 3-Carbonyl-4-methylbenzenesulphonyl chloride
NSC2102482-methyl-5-chlorosulfonyl benzoic acidBenzoic acid, 5-(SCHEMBL35163FMWIOAWRARBKDQ-UHFFFAOYSA-NSBB078631AKOS000122255CS-W022259

Database identifiers

CAS
89001-57-0
PubChem CID
308449
DTXSID
DTXSID30308844
EC Number
630-087-6

Properties

Computed structural properties

XLogP
1.8
Topological polar surface area
79.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Melting point
152 · 152-154°
Boiling point
398.7 · 398.7±35.0 °C(Predicted)
Density
1.514 · 1.514±0.06 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
pka
2.57 · 2.57±0.25(Predicted)
Appearance
White to off-white Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

ridadr
UN3261
hs_code
2916399090
Signal word
Danger
Symbol(GHS)
GHS05,GHS07
hazard_class
IRRITANT
Hazard statements
H302+H312+H332-H314-H335

Chemistry & industry

Applications

Uses5-(Chlorosulfonyl)-2-methylbenzoic acid

Upstream & downstream products

Upstream raw materials

Suppliers54 total

湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉布林科技有限公司3456065315 13260619011 · [email protected]
常州金和生物科技有限公司18796930758 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]

Related reactions

6 records
New reaction record

Compound notes

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